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ENAMINE-ZINC05688249

 MMsINC code: MMs01633077
Type: Neutral
Formula: C27H29N3O2
SMILES:   O(C)c1cc(ccc1)CC(=O)NCC(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H29N3O2/c1-30(2)21-13-11-20(12-14-21)24(25-18-28-26-10-5-4-9-23(25)26)17-29-27(31)16-19-7-6-8-22(15-19)32-3/h4-15,18,24,28H,16-17H2,1-3H3,(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.332  SlogP: 4.73327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897447  Sterimol/B1: 2.62738  Sterimol/B2: 2.96149  Sterimol/B3: 5.33086
  Sterimol/B4: 11.5798  Sterimol/L: 19.8337 
 
 Surface and Volume Properties
  Accessible surface: 766.603  Positive charged surface: 539.224  Negative charged surface: 224.508  Volume: 435.25
  Hydrophobic surface: 684.699  Hydrophilic surface: 81.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.