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ASINEX-ZINC04981308

 MMsINC code: MMs00421193
Type: Neutral
Formula: C17H24N4O4
SMILES:   O=C(NCCC(C)C)C1N(CCC1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H24N4O4/c1-12(2)9-10-18-16(22)15-8-5-11-20(15)17(23)19-13-6-3-4-7-14(13)21(24)25/h3-4,6-7,12,15H,5,8-11H2,1-2H3,(H,18,22)(H,19,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.403 g/mol  logS: -4.3968  SlogP: 2.7534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792781  Sterimol/B1: 2.85285  Sterimol/B2: 4.68851  Sterimol/B3: 5.3148
  Sterimol/B4: 7.20076  Sterimol/L: 16.6393 
 
 Surface and Volume Properties
  Accessible surface: 626.263  Positive charged surface: 398.897  Negative charged surface: 227.366  Volume: 331.125
  Hydrophobic surface: 459.378  Hydrophilic surface: 166.885
 
 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.