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CHEMBRIDGE-ZINC00453539

 MMsINC code: MMs00619653
Type: Neutral
Formula: C14H20N2O3
SMILES:   O=C(NC(C(C)C)C(C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H20N2O3/c1-9(2)13(10(3)4)15-14(17)11-6-5-7-12(8-11)16(18)19/h5-10,13H,1-4H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -3.78274  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13171  Sterimol/B1: 2.89264  Sterimol/B2: 3.95628  Sterimol/B3: 4.609
  Sterimol/B4: 5.54527  Sterimol/L: 14.8272 
 
 Surface and Volume Properties
  Accessible surface: 490.864  Positive charged surface: 264.669  Negative charged surface: 226.195  Volume: 261.125
  Hydrophobic surface: 316.808  Hydrophilic surface: 174.056
 
 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.