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COMGENEX-ZINC06689310

 MMsINC code: MMs01184421
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1N(Cc2c1cccc2)CC(=O)N(Cc1ccccc1)Cc1[nH]ccn1
InChI:   InChI=1/C21H20N4O2/c26-20(15-25-13-17-8-4-5-9-18(17)21(25)27)24(14-19-22-10-11-23-19)12-16-6-2-1-3-7-16/h1-11H,12-15H2,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -3.58584  SlogP: 3.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733437  Sterimol/B1: 2.448  Sterimol/B2: 3.49001  Sterimol/B3: 3.77484
  Sterimol/B4: 11.1937  Sterimol/L: 15.8507 
 
 Surface and Volume Properties
  Accessible surface: 622.188  Positive charged surface: 386.991  Negative charged surface: 235.198  Volume: 350.125
  Hydrophobic surface: 497.503  Hydrophilic surface: 124.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.