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ASINEX-ZINC04131866

 MMsINC code: MMs00308270
Type: Neutral
Formula: C14H21N3O4
SMILES:   O(CC(O)CN1CCN(CC1)c1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C14H21N3O4/c1-21-11-12(18)10-15-6-8-16(9-7-15)13-4-2-3-5-14(13)17(19)20/h2-5,12,18H,6-11H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=164.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.08935  SlogP: 0.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652375  Sterimol/B1: 2.68487  Sterimol/B2: 4.19715  Sterimol/B3: 4.76126
  Sterimol/B4: 5.09848  Sterimol/L: 17.2842 
 
 Surface and Volume Properties
  Accessible surface: 533.042  Positive charged surface: 384.469  Negative charged surface: 148.573  Volume: 279.5
  Hydrophobic surface: 407.93  Hydrophilic surface: 125.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00308271
ASINEX-ZINC04131866