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ASINEX-ZINC03056115

 MMsINC code: MMs00284277
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1ccc(cc1)\C=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)/C(=O)NCCCC
InChI:   InChI=1/C20H20ClN3O4/c1-2-3-12-22-20(26)18(13-14-4-8-16(21)9-5-14)23-19(25)15-6-10-17(11-7-15)24(27)28/h4-11,13H,2-3,12H2,1H3,(H,22,26)(H,23,25)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -6.61157  SlogP: 3.9354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328539  Sterimol/B1: 3.12659  Sterimol/B2: 3.35268  Sterimol/B3: 4.67514
  Sterimol/B4: 8.64516  Sterimol/L: 19.219 
 
 Surface and Volume Properties
  Accessible surface: 680.541  Positive charged surface: 330.961  Negative charged surface: 349.58  Volume: 363.375
  Hydrophobic surface: 508.036  Hydrophilic surface: 172.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.