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ASINEX-ZINC00284809

 MMsINC code: MMs00108421
Type: Neutral
Formula: C14H20N2O3
SMILES:   O=C(N(CCC)CCC)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H20N2O3/c1-4-8-15(9-5-2)14(17)12-6-7-13(16(18)19)11(3)10-12/h6-7,10H,4-5,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -3.43368  SlogP: 3.16542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567031  Sterimol/B1: 2.77117  Sterimol/B2: 3.19731  Sterimol/B3: 3.95591
  Sterimol/B4: 6.43581  Sterimol/L: 14.6461 
 
 Surface and Volume Properties
  Accessible surface: 487.349  Positive charged surface: 282.783  Negative charged surface: 204.566  Volume: 262.125
  Hydrophobic surface: 346.062  Hydrophilic surface: 141.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.