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PUBCHEM-ZINC00215916

 MMsINC code: MMs02640757
Type: Neutral
Formula: C15H20N2O2
SMILES:   O=[N+]([O-])c1ccccc1\C=C\CN(CC(C)=C)CC
InChI:   InChI=1/C15H20N2O2/c1-4-16(12-13(2)3)11-7-9-14-8-5-6-10-15(14)17(18)19/h5-10H,2,4,11-12H2,1,3H3/b9-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -3.39277  SlogP: 3.506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164259  Sterimol/B1: 2.04821  Sterimol/B2: 2.38921  Sterimol/B3: 5.61059
  Sterimol/B4: 6.57279  Sterimol/L: 14.3977 
 
 Surface and Volume Properties
  Accessible surface: 526.2  Positive charged surface: 294.177  Negative charged surface: 232.024  Volume: 269
  Hydrophobic surface: 380.657  Hydrophilic surface: 145.543
 
 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


MMs02640758
PUBCHEM-ZINC00215916