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NCID-ZINC01616565

 MMsINC code: MMs02266024
Type: Neutral
Formula: C32H24N2O
SMILES:   O=C1CC(=NC1(c1cc([nH]c1-c1ccccc1)-c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C32H24N2O/c35-30-22-29(24-15-7-2-8-16-24)34-32(30,26-19-11-4-12-20-26)27-21-28(23-13-5-1-6-14-23)33-31(27)25-17-9-3-10-18-25/h1-21,33H,22H2/t32-/m1/s1

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Potential Energy
Epot(MMFF94)=140.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.557 g/mol  logS: -8.91605  SlogP: 7.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248987  Sterimol/B1: 3.99469  Sterimol/B2: 4.29222  Sterimol/B3: 5.39009
  Sterimol/B4: 8.89396  Sterimol/L: 16.7265 
 
 Surface and Volume Properties
  Accessible surface: 720.062  Positive charged surface: 395.223  Negative charged surface: 324.839  Volume: 457.375
  Hydrophobic surface: 669.297  Hydrophilic surface: 50.765
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.