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PUBCHEM-ZINC02866177

 MMsINC code: MMs02946433
Type: Ionized
Formula: C14H23N2O2+
SMILES:   o1cccc1C(=O)NCCC[NH2+]C1CCCCC1
InChI:   InChI=1/C14H22N2O2/c17-14(13-8-4-11-18-13)16-10-5-9-15-12-6-2-1-3-7-12/h4,8,11-12,15H,1-3,5-7,9-10H2,(H,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.84454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -2.69804  SlogP: 1.2956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283112  Sterimol/B1: 2.92854  Sterimol/B2: 3.32538  Sterimol/B3: 3.48479
  Sterimol/B4: 4.48382  Sterimol/L: 18.6071 
 
 Surface and Volume Properties
  Accessible surface: 532.582  Positive charged surface: 390.886  Negative charged surface: 141.696  Volume: 264.125
  Hydrophobic surface: 448.024  Hydrophilic surface: 84.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02946432
PUBCHEM-ZINC02866177