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ASINEX-ZINC05003478

 MMsINC code: MMs00432974
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C(N\C(=C\c1ccc([N+](=O)[O-])cc1)\C(=O)N1CCCCC1)c1ccccc1
InChI:   InChI=1/C21H21N3O4/c25-20(17-7-3-1-4-8-17)22-19(21(26)23-13-5-2-6-14-23)15-16-9-11-18(12-10-16)24(27)28/h1,3-4,7-12,15H,2,5-6,13-14H2,(H,22,25)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -5.48124  SlogP: 3.3782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108352  Sterimol/B1: 2.64398  Sterimol/B2: 3.16749  Sterimol/B3: 4.94922
  Sterimol/B4: 10.7051  Sterimol/L: 15.083 
 
 Surface and Volume Properties
  Accessible surface: 628.503  Positive charged surface: 344.621  Negative charged surface: 283.882  Volume: 356.375
  Hydrophobic surface: 498.041  Hydrophilic surface: 130.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.