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CHEMBRIDGE-ZINC02311212

 MMsINC code: MMs00706882
Type: Neutral
Formula: C28H25NO2
SMILES:   O(C)c1ccc(cc1)C(NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H25NO2/c1-31-25-19-17-24(18-20-25)27(23-15-9-4-10-16-23)29-28(30)26(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-20,26-27H,1H3,(H,29,30)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -6.82112  SlogP: 5.8284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158143  Sterimol/B1: 3.90347  Sterimol/B2: 4.51432  Sterimol/B3: 4.76453
  Sterimol/B4: 9.8297  Sterimol/L: 17.3814 
 
 Surface and Volume Properties
  Accessible surface: 722.18  Positive charged surface: 428.07  Negative charged surface: 294.11  Volume: 416.125
  Hydrophobic surface: 697.398  Hydrophilic surface: 24.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.