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


IBS-ZINC06662677

 MMsINC code: MMs01963064
Type: Neutral
Formula: C21H23N5O2
SMILES:   O=C(NCCc1ccccc1)C(NC(=O)N1CCn2c3c(nc12)cccc3)C
InChI:   InChI=1/C21H23N5O2/c1-15(19(27)22-12-11-16-7-3-2-4-8-16)23-21(28)26-14-13-25-18-10-6-5-9-17(18)24-20(25)26/h2-10,15H,11-14H2,1H3,(H,22,27)(H,23,28)/t15-/m0/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)=59.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.448 g/mol  logS: -4.71564  SlogP: 2.57967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422701  Sterimol/B1: 2.23444  Sterimol/B2: 2.49188  Sterimol/B3: 5.69275
  Sterimol/B4: 9.16546  Sterimol/L: 18.9891 
 
 Surface and Volume Properties
  Accessible surface: 682.548  Positive charged surface: 440.974  Negative charged surface: 241.574  Volume: 368.75
  Hydrophobic surface: 563.343  Hydrophilic surface: 119.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.