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ENAMINE-ZINC03370726

 MMsINC code: MMs01401617
Type: Neutral
Formula: C26H30N4OS
SMILES:   S(CCOc1ccc(cc1)C#N)c1nnc(n1C1CCCC1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C26H30N4OS/c1-26(2,3)21-12-10-20(11-13-21)24-28-29-25(30(24)22-6-4-5-7-22)32-17-16-31-23-14-8-19(18-27)9-15-23/h8-15,22H,4-7,16-17H2,1-3H3

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Potential Energy
Epot(MMFF94)=119.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.619 g/mol  logS: -9.35734  SlogP: 6.49598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238298  Sterimol/B1: 2.94567  Sterimol/B2: 4.28434  Sterimol/B3: 5.19344
  Sterimol/B4: 5.30352  Sterimol/L: 24.528 
 
 Surface and Volume Properties
  Accessible surface: 773.682  Positive charged surface: 477.268  Negative charged surface: 296.413  Volume: 447.875
  Hydrophobic surface: 590.613  Hydrophilic surface: 183.069
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.