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COMGENEX-ZINC04509635

 MMsINC code: MMs01143495
Type: Neutral
Formula: C24H32N4O2
SMILES:   O=C(N(CC(C)C)CCC(=O)N1CCC(CC1)Cc1ccccc1)c1nccnc1
InChI:   InChI=1/C24H32N4O2/c1-19(2)18-28(24(30)22-17-25-11-12-26-22)15-10-23(29)27-13-8-21(9-14-27)16-20-6-4-3-5-7-20/h3-7,11-12,17,19,21H,8-10,13-16,18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.546 g/mol  logS: -2.51244  SlogP: 3.44617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116232  Sterimol/B1: 4.33019  Sterimol/B2: 4.79776  Sterimol/B3: 4.83053
  Sterimol/B4: 8.44112  Sterimol/L: 18.3427 
 
 Surface and Volume Properties
  Accessible surface: 707.803  Positive charged surface: 519.955  Negative charged surface: 187.849  Volume: 419.75
  Hydrophobic surface: 606.05  Hydrophilic surface: 101.753
 
 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.