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


COMGENEX-ZINC04519577

 MMsINC code: MMs01144604
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(N(CCC(=O)NC(CCc1ccccc1)C)C1CC1)c1nccnc1
InChI:   InChI=1/C21H26N4O2/c1-16(7-8-17-5-3-2-4-6-17)24-20(26)11-14-25(18-9-10-18)21(27)19-15-22-12-13-23-19/h2-6,12-13,15-16,18H,7-11,14H2,1H3,(H,24,26)/t16-/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)=125.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -2.02688  SlogP: 2.60877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960687  Sterimol/B1: 1.969  Sterimol/B2: 2.7903  Sterimol/B3: 5.50138
  Sterimol/B4: 9.65435  Sterimol/L: 17.9964 
 
 Surface and Volume Properties
  Accessible surface: 652.994  Positive charged surface: 457.624  Negative charged surface: 195.37  Volume: 374
  Hydrophobic surface: 527.343  Hydrophilic surface: 125.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.