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PUBCHEM-ZINC03652462

 MMsINC code: MMs03034490
Type: Neutral
Formula: C13H20N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CCCN(CC)CC
InChI:   InChI=1/C13H20N2O2/c1-3-14(4-2)11-5-6-12-7-9-13(10-8-12)15(16)17/h7-10H,3-6,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.96422  SlogP: 2.86917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814728  Sterimol/B1: 2.47778  Sterimol/B2: 2.56245  Sterimol/B3: 4.66088
  Sterimol/B4: 6.20779  Sterimol/L: 14.8418 
 
 Surface and Volume Properties
  Accessible surface: 497.92  Positive charged surface: 303.911  Negative charged surface: 194.01  Volume: 247
  Hydrophobic surface: 370.739  Hydrophilic surface: 127.181
 
 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


MMs03034491
PUBCHEM-ZINC03652462