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PUBCHEM-ZINC05976628

 MMsINC code: MMs03472074
Type: Neutral
Formula: C27H29N3O
SMILES:   O(Cc1ccccc1)c1cc(ccc1)-c1c2CC(CCc2nc(N)c1C#N)C(C)(C)C
InChI:   InChI=1/C27H29N3O/c1-27(2,3)20-12-13-24-22(15-20)25(23(16-28)26(29)30-24)19-10-7-11-21(14-19)31-17-18-8-5-4-6-9-18/h4-11,14,20H,12-13,15,17H2,1-3H3,(H2,29,30)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=119.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.549 g/mol  logS: -7.90416  SlogP: 6.19882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970988  Sterimol/B1: 3.33847  Sterimol/B2: 3.92833  Sterimol/B3: 5.18686
  Sterimol/B4: 9.5296  Sterimol/L: 17.6758 
 
 Surface and Volume Properties
  Accessible surface: 715.559  Positive charged surface: 450.469  Negative charged surface: 263.773  Volume: 421.625
  Hydrophobic surface: 517.131  Hydrophilic surface: 198.428
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.