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PUBCHEM-ZINC03652462

 MMsINC code: MMs03034491
Type: Ionized
Formula: C13H21N2O2+
SMILES:   O=[N+]([O-])c1ccc(cc1)CCC[NH+](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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.323 g/mol  logS: -2.93983  SlogP: 1.45207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922318  Sterimol/B1: 2.41877  Sterimol/B2: 2.54775  Sterimol/B3: 4.9012
  Sterimol/B4: 6.33961  Sterimol/L: 14.5611 
 
 Surface and Volume Properties
  Accessible surface: 511.442  Positive charged surface: 318.417  Negative charged surface: 193.025  Volume: 252.125
  Hydrophobic surface: 367.985  Hydrophilic surface: 143.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03034490
PUBCHEM-ZINC03652462