logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05801353

 MMsINC code: MMs02497876
Type: Neutral
Formula: C21H25N5O6
SMILES:   O=C1NC(=NC=2NCCC(C1=2)CCc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
InChI:   InChI=1/C21H25N5O6/c22-21-25-17-16(19(30)26-21)12(9-10-23-17)4-1-11-2-5-13(6-3-11)18(29)24-14(20(31)32)7-8-15(27)28/h2-3,5-6,12,14H,1,4,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,14+/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=27.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.46 g/mol  logS: -3.73173  SlogP: -0.06743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059328  Sterimol/B1: 2.33218  Sterimol/B2: 5.21799  Sterimol/B3: 5.4033
  Sterimol/B4: 6.21444  Sterimol/L: 19.5235 
 
 Surface and Volume Properties
  Accessible surface: 723.706  Positive charged surface: 481.145  Negative charged surface: 242.561  Volume: 395.625
  Hydrophobic surface: 308.888  Hydrophilic surface: 414.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02497877
NCID-ZINC05801353