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COMGENEX-ZINC06712233

 MMsINC code: MMs01191759
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)NCc3ncccc3)c2CCC)cc1
InChI:   InChI=1/C20H22N4O2/c1-3-6-19-18(20(25)22-13-15-7-4-5-12-21-15)14-23-24(19)16-8-10-17(26-2)11-9-16/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -3.42836  SlogP: 3.42477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475525  Sterimol/B1: 2.03149  Sterimol/B2: 3.04639  Sterimol/B3: 4.18456
  Sterimol/B4: 7.6439  Sterimol/L: 20.3837 
 
 Surface and Volume Properties
  Accessible surface: 647.874  Positive charged surface: 453.699  Negative charged surface: 194.175  Volume: 348.625
  Hydrophobic surface: 548.022  Hydrophilic surface: 99.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.