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NCID-ZINC01629564

 MMsINC code: MMs02275081
Type: Neutral
Formula: C27H22N2O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1C(CC3c2ccccc2)C(=O)N(C1=O)c1ccccc1
InChI:   InChI=1/C27H22N2O3/c1-32-18-12-13-22-20(14-18)23-19(16-8-4-2-5-9-16)15-21-24(25(23)28-22)27(31)29(26(21)30)17-10-6-3-7-11-17/h2-14,19,21,24,28H,15H2,1H3/t19-,21-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -5.99884  SlogP: 4.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11838  Sterimol/B1: 3.71627  Sterimol/B2: 3.99442  Sterimol/B3: 5.4256
  Sterimol/B4: 7.68766  Sterimol/L: 18.289 
 
 Surface and Volume Properties
  Accessible surface: 662.379  Positive charged surface: 405.792  Negative charged surface: 253.636  Volume: 398.625
  Hydrophobic surface: 578.905  Hydrophilic surface: 83.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.