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PUBCHEM-ZINC03253617

 MMsINC code: MMs03009708
Type: Neutral
Formula: C30H23N3O2
SMILES:   Oc1cc2c(cc1C(=O)N\N=C\c1ccc(N(c3ccccc3)c3ccccc3)cc1)cccc2
InChI:   InChI=1/C30H23N3O2/c34-29-20-24-10-8-7-9-23(24)19-28(29)30(35)32-31-21-22-15-17-27(18-16-22)33(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-21,34H,(H,32,35)/b31-21+

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Potential Energy
Epot(MMFF94)=174.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.533 g/mol  logS: -8.62921  SlogP: 6.7791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609072  Sterimol/B1: 2.42715  Sterimol/B2: 4.59116  Sterimol/B3: 4.9124
  Sterimol/B4: 9.62221  Sterimol/L: 22.5686 
 
 Surface and Volume Properties
  Accessible surface: 779.28  Positive charged surface: 436.343  Negative charged surface: 332.476  Volume: 452.625
  Hydrophobic surface: 663.805  Hydrophilic surface: 115.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.