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ENAMINE-ZINC03413082

 MMsINC code: MMs01427102
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)NC(C)c1ccc(cc1)CC(C)C)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c1-20(2)18-23-14-16-24(17-15-23)21(3)29-28(32)26(19-22-10-6-4-7-11-22)30-27(31)25-12-8-5-9-13-25/h4-17,20-21,26H,18-19H2,1-3H3,(H,29,32)(H,30,31)/t21-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.64764  SlogP: 5.19904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868395  Sterimol/B1: 3.34378  Sterimol/B2: 4.899  Sterimol/B3: 6.15833
  Sterimol/B4: 6.75571  Sterimol/L: 20.5272 
 
 Surface and Volume Properties
  Accessible surface: 755.042  Positive charged surface: 465.446  Negative charged surface: 289.596  Volume: 446.125
  Hydrophobic surface: 648.603  Hydrophilic surface: 106.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.