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COMGENEX-ZINC06766238

 MMsINC code: MMs01201717
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(NC(CC)C)CCN(Cc1ccccc1)c1nc(nc2c1cccc2)CC
InChI:   InChI=1/C24H30N4O/c1-4-18(3)25-23(29)15-16-28(17-19-11-7-6-8-12-19)24-20-13-9-10-14-21(20)26-22(5-2)27-24/h6-14,18H,4-5,15-17H2,1-3H3,(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -5.24573  SlogP: 4.76997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200784  Sterimol/B1: 2.32782  Sterimol/B2: 2.47395  Sterimol/B3: 7.8221
  Sterimol/B4: 10.0292  Sterimol/L: 16.8008 
 
 Surface and Volume Properties
  Accessible surface: 713.283  Positive charged surface: 482.358  Negative charged surface: 230.925  Volume: 411.25
  Hydrophobic surface: 590.884  Hydrophilic surface: 122.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.