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CHEMDIV-ZINC02337616

 MMsINC code: MMs00874052
Type: Neutral
Formula: C25H22N2O2
SMILES:   OC1(c2c(N(Cc3cc(ccc3C)C)C1=O)cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H22N2O2/c1-16-11-12-17(2)18(13-16)15-27-23-10-6-4-8-20(23)25(29,24(27)28)21-14-26-22-9-5-3-7-19(21)22/h3-14,26,29H,15H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.463 g/mol  logS: -6.17438  SlogP: 5.14534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168772  Sterimol/B1: 4.61267  Sterimol/B2: 4.70284  Sterimol/B3: 4.7351
  Sterimol/B4: 6.67794  Sterimol/L: 16.1899 
 
 Surface and Volume Properties
  Accessible surface: 614.549  Positive charged surface: 349.459  Negative charged surface: 263.315  Volume: 376.5
  Hydrophobic surface: 518.765  Hydrophilic surface: 95.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.