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COMGENEX-ZINC06766232

MMsINC code: MMs01201712

Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)C(=O)CCN(CCc1ccccc1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C25H30N4O2/c1-2-23-26-22-11-7-6-10-21(22)25(27-23)29(14-12-20-8-4-3-5-9-20)15-13-24(30)28-16-18-31-19-17-28/h3-11H,2,12-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -4.6365  SlogP: 3.49014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193127  Sterimol/B1: 2.47928  Sterimol/B2: 3.40061  Sterimol/B3: 7.91943
  Sterimol/B4: 9.55603  Sterimol/L: 17.3118 
 
 Surface and Volume Properties
  Accessible surface: 722.925  Positive charged surface: 506.478  Negative charged surface: 216.448  Volume: 423.75
  Hydrophobic surface: 632.808  Hydrophilic surface: 90.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.