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ASINEX-ZINC02900961

 MMsINC code: MMs00280669
Type: Neutral
Formula: C27H20N2O
SMILES:   Oc1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H20N2O/c30-24-17-15-23(16-18-24)27-28-25(21-9-5-2-6-10-21)26(29-27)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-18,30H,(H,28,29)

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Potential Energy
Epot(MMFF94)=112.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.47 g/mol  logS: -9.52955  SlogP: 6.7833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292364  Sterimol/B1: 2.8422  Sterimol/B2: 3.41271  Sterimol/B3: 3.55429
  Sterimol/B4: 9.08911  Sterimol/L: 19.9911 
 
 Surface and Volume Properties
  Accessible surface: 684.373  Positive charged surface: 361.823  Negative charged surface: 311.729  Volume: 389.5
  Hydrophobic surface: 613.646  Hydrophilic surface: 70.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.