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ASINEX-ZINC04981312

 MMsINC code: MMs00421195
Type: Neutral
Formula: C17H22N4O4
SMILES:   O=C(NC1CCCC1)C1N(CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H22N4O4/c22-16(18-12-6-1-2-7-12)15-10-5-11-20(15)17(23)19-13-8-3-4-9-14(13)21(24)25/h3-4,8-9,12,15H,1-2,5-7,10-11H2,(H,18,22)(H,19,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.387 g/mol  logS: -3.7933  SlogP: 2.6499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906477  Sterimol/B1: 2.28651  Sterimol/B2: 2.61153  Sterimol/B3: 5.83869
  Sterimol/B4: 8.95737  Sterimol/L: 15.2944 
 
 Surface and Volume Properties
  Accessible surface: 593.488  Positive charged surface: 382.509  Negative charged surface: 210.979  Volume: 320.25
  Hydrophobic surface: 479.792  Hydrophilic surface: 113.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.