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ENAMINE-ZINC07109654

 MMsINC code: MMs01722451
Type: Neutral
Formula: C27H30N4O
SMILES:   O=C(NC(C)C12CC3CC(C1)CC(C2)C3)c1nc(n(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C27H30N4O/c1-18(27-15-19-12-20(16-27)14-21(13-19)17-27)28-26(32)24-29-25(22-8-4-2-5-9-22)31(30-24)23-10-6-3-7-11-23/h2-11,18-21H,12-17H2,1H3,(H,28,32)/t18-,19-,20+,21-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=147.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.564 g/mol  logS: -8.40979  SlogP: 5.269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689349  Sterimol/B1: 2.11113  Sterimol/B2: 3.02013  Sterimol/B3: 6.37644
  Sterimol/B4: 8.29929  Sterimol/L: 18.5394 
 
 Surface and Volume Properties
  Accessible surface: 703.746  Positive charged surface: 453.646  Negative charged surface: 250.099  Volume: 420.25
  Hydrophobic surface: 623.813  Hydrophilic surface: 79.933
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.