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ASINEX-ZINC04831888

 MMsINC code: MMs00375197
Type: Neutral
Formula: C24H20N2O3
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C1(C2c3c(C(C1)c1c2cccc1)cccc3)C
InChI:   InChI=1/C24H20N2O3/c1-24(23(27)25-15-10-12-16(13-11-15)26(28)29)14-21-17-6-2-4-8-19(17)22(24)20-9-5-3-7-18(20)21/h2-13,21-22H,14H2,1H3,(H,25,27)/t21-,22+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -6.50333  SlogP: 5.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143834  Sterimol/B1: 2.03307  Sterimol/B2: 3.82727  Sterimol/B3: 4.21422
  Sterimol/B4: 8.80571  Sterimol/L: 17.7745 
 
 Surface and Volume Properties
  Accessible surface: 618.328  Positive charged surface: 326.596  Negative charged surface: 291.732  Volume: 361
  Hydrophobic surface: 507.207  Hydrophilic surface: 111.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.