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


IBS-ZINC02341849

 MMsINC code: MMs01837571
Type: Neutral
Formula: C21H30N4O2
SMILES:   O=C1NC2C(NC1CC(=O)N1CCN(CC1)Cc1ccccc1)CCCC2
InChI:   InChI=1/C21H30N4O2/c26-20(14-19-21(27)23-18-9-5-4-8-17(18)22-19)25-12-10-24(11-13-25)15-16-6-2-1-3-7-16/h1-3,6-7,17-19,22H,4-5,8-15H2,(H,23,27)/t17-,18+,19+/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)=107.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.497 g/mol  logS: -2.39794  SlogP: 1.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723223  Sterimol/B1: 2.79886  Sterimol/B2: 3.07045  Sterimol/B3: 5.18763
  Sterimol/B4: 6.51331  Sterimol/L: 18.0023 
 
 Surface and Volume Properties
  Accessible surface: 647.44  Positive charged surface: 483.345  Negative charged surface: 164.095  Volume: 371.875
  Hydrophobic surface: 550.226  Hydrophilic surface: 97.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01837572
IBS-ZINC02341849