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ASINEX-ZINC02069941

 MMsINC code: MMs00262966
Type: Neutral
Formula: C28H21N3O
SMILES:   O=C(N(C)c1ccccc1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H21N3O/c1-31(23-15-9-4-10-16-23)28(32)22-17-18-24-25(19-22)30-27(21-13-7-3-8-14-21)26(29-24)20-11-5-2-6-12-20/h2-19H,1H3

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Potential Energy
Epot(MMFF94)=220.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.496 g/mol  logS: -7.33844  SlogP: 6.2404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222789  Sterimol/B1: 3.03495  Sterimol/B2: 3.6496  Sterimol/B3: 3.69672
  Sterimol/B4: 7.75281  Sterimol/L: 20.1245 
 
 Surface and Volume Properties
  Accessible surface: 683.818  Positive charged surface: 398.478  Negative charged surface: 281.344  Volume: 406.375
  Hydrophobic surface: 624.653  Hydrophilic surface: 59.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.