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PUBCHEM-ZINC00042931

 MMsINC code: MMs02629171
Type: Neutral
Formula: C14H20N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN(CC1CC1)CCC
InChI:   InChI=1/C14H20N2O2/c1-2-9-15(10-12-3-4-12)11-13-5-7-14(8-6-13)16(17)18/h5-8,12H,2-4,9-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -3.20425  SlogP: 3.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128428  Sterimol/B1: 1.97492  Sterimol/B2: 2.69006  Sterimol/B3: 4.38455
  Sterimol/B4: 8.54503  Sterimol/L: 14.1627 
 
 Surface and Volume Properties
  Accessible surface: 502.682  Positive charged surface: 299.465  Negative charged surface: 203.217  Volume: 257.25
  Hydrophobic surface: 349.009  Hydrophilic surface: 153.673
 
 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


MMs02629172
PUBCHEM-ZINC00042931