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ENAMINE-ZINC01661683

 MMsINC code: MMs01243189
Type: Neutral
Formula: C27H27N3O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C27H27N3O3/c1-18-12-13-19(2)24(14-18)29-26(31)25(15-21-16-28-23-11-7-6-10-22(21)23)30-27(32)33-17-20-8-4-3-5-9-20/h3-14,16,25,28H,15,17H2,1-2H3,(H,29,31)(H,30,32)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.531 g/mol  logS: -6.35792  SlogP: 5.52731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469678  Sterimol/B1: 2.57164  Sterimol/B2: 3.65097  Sterimol/B3: 3.85311
  Sterimol/B4: 9.78498  Sterimol/L: 18.2093 
 
 Surface and Volume Properties
  Accessible surface: 721.997  Positive charged surface: 436.371  Negative charged surface: 282.782  Volume: 432.75
  Hydrophobic surface: 608.698  Hydrophilic surface: 113.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.