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ENAMINE-ZINC07109655

 MMsINC code: MMs01722452
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-/m1/s1

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Potential Energy
Epot(MMFF94)=147.302 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: 0.05968  Sterimol/B1: 2.26829  Sterimol/B2: 2.77827  Sterimol/B3: 5.69127
  Sterimol/B4: 8.58456  Sterimol/L: 18.5389 
 
 Surface and Volume Properties
  Accessible surface: 701.004  Positive charged surface: 452.85  Negative charged surface: 248.155  Volume: 424.25
  Hydrophobic surface: 618.929  Hydrophilic surface: 82.075
 
 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.