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ASINEX-ZINC03894079

 MMsINC code: MMs00292243
Type: Neutral
Formula: C15H21N3O4
SMILES:   O(C(=O)C)CCCNc1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C15H21N3O4/c1-12(19)22-10-4-7-16-14-11-13(17-8-2-3-9-17)5-6-15(14)18(20)21/h5-6,11,16H,2-4,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=131.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.35 g/mol  logS: -3.06866  SlogP: 2.5601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264083  Sterimol/B1: 2.87747  Sterimol/B2: 3.14355  Sterimol/B3: 4.17673
  Sterimol/B4: 7.93341  Sterimol/L: 16.6696 
 
 Surface and Volume Properties
  Accessible surface: 569.43  Positive charged surface: 371.524  Negative charged surface: 197.906  Volume: 289.875
  Hydrophobic surface: 422.482  Hydrophilic surface: 146.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.