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ASINEX-ZINC02864976

 MMsINC code: MMs00279751
Type: Neutral
Formula: C23H18N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1nc2c(c3c1CCCC3)c1c(cc2)cccc1
InChI:   InChI=1/C23H18N2O2/c26-25(27)17-12-9-16(10-13-17)23-20-8-4-3-7-19(20)22-18-6-2-1-5-15(18)11-14-21(22)24-23/h1-2,5-6,9-14H,3-4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -8.5995  SlogP: 5.84194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358289  Sterimol/B1: 2.93782  Sterimol/B2: 3.02279  Sterimol/B3: 4.63698
  Sterimol/B4: 6.32097  Sterimol/L: 17.7359 
 
 Surface and Volume Properties
  Accessible surface: 576.083  Positive charged surface: 291.55  Negative charged surface: 268.269  Volume: 335.75
  Hydrophobic surface: 476.932  Hydrophilic surface: 99.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.