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CHEMBRIDGE-ZINC02086454

 MMsINC code: MMs00702031
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NC(CCc1ccccc1)C)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C28H32N2O2/c1-21(13-15-23-9-5-3-6-10-23)29-27(31)25-17-19-26(20-18-25)28(32)30-22(2)14-16-24-11-7-4-8-12-24/h3-12,17-22H,13-16H2,1-2H3,(H,29,31)(H,30,32)/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.39384  SlogP: 5.18874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356099  Sterimol/B1: 2.45533  Sterimol/B2: 3.22669  Sterimol/B3: 4.57914
  Sterimol/B4: 9.71872  Sterimol/L: 19.58 
 
 Surface and Volume Properties
  Accessible surface: 801.931  Positive charged surface: 472.011  Negative charged surface: 329.92  Volume: 453.375
  Hydrophobic surface: 698.046  Hydrophilic surface: 103.885
 
 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.