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COMGENEX-ZINC04875107

 MMsINC code: MMs01164975
Type: Neutral
Formula: C24H34N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CN(CC(C)C)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C24H34N4O2/c1-5-19-8-10-20(11-9-19)25-24(30)27(15-18(2)3)17-23(29)28(21-12-13-21)16-22-7-6-14-26(22)4/h6-11,14,18,21H,5,12-13,15-17H2,1-4H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.562 g/mol  logS: -3.9191  SlogP: 4.89417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12532  Sterimol/B1: 2.60367  Sterimol/B2: 4.21796  Sterimol/B3: 6.23871
  Sterimol/B4: 8.87232  Sterimol/L: 19.6447 
 
 Surface and Volume Properties
  Accessible surface: 729.727  Positive charged surface: 491.035  Negative charged surface: 238.692  Volume: 430
  Hydrophobic surface: 568.419  Hydrophilic surface: 161.308
 
 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.