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CHEMBRIDGE-ZINC01092486

 MMsINC code: MMs00660038
Type: Neutral
Formula: C27H23NO2
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CC
InChI:   InChI=1/C27H23NO2/c1-3-27-19-13-7-5-11-17(19)22(18-12-6-8-14-20(18)27)23-24(27)26(30)28(25(23)29)21-15-9-4-10-16(21)2/h4-15,22-24H,3H2,1-2H3/t22-,23-,24+,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -6.37366  SlogP: 4.95582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241365  Sterimol/B1: 2.50063  Sterimol/B2: 4.29853  Sterimol/B3: 6.22679
  Sterimol/B4: 7.19618  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 587.188  Positive charged surface: 336.578  Negative charged surface: 250.61  Volume: 380.5
  Hydrophobic surface: 524.877  Hydrophilic surface: 62.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.