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COMGENEX-ZINC04732870

 MMsINC code: MMs01156005
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CC=C)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C23H30N4O2/c1-5-12-26(23(29)24-21-11-8-17(2)14-18(21)3)16-22(28)27(19-9-10-19)15-20-7-6-13-25(20)4/h5-8,11,13-14,19H,1,9-10,12,15-16H2,2-4H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.32983  SlogP: 4.47864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122351  Sterimol/B1: 2.44252  Sterimol/B2: 5.18883  Sterimol/B3: 5.20541
  Sterimol/B4: 8.96478  Sterimol/L: 18.7467 
 
 Surface and Volume Properties
  Accessible surface: 701.792  Positive charged surface: 446.831  Negative charged surface: 254.961  Volume: 410.625
  Hydrophobic surface: 546.339  Hydrophilic surface: 155.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.