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PUBCHEM-ZINC06656330

 MMsINC code: MMs03836059
Type: Ionized
Formula: C14H23N2O2+
SMILES:   O(CC)c1c(cccc1OC)C[NH+]1CCNCC1
InChI:   InChI=1/C14H22N2O2/c1-3-18-14-12(5-4-6-13(14)17-2)11-16-9-7-15-8-10-16/h4-6,15H,3,7-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -1.57569  SlogP: 0.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178321  Sterimol/B1: 2.25845  Sterimol/B2: 3.05082  Sterimol/B3: 5.13516
  Sterimol/B4: 8.73223  Sterimol/L: 13.7234 
 
 Surface and Volume Properties
  Accessible surface: 501.735  Positive charged surface: 419.303  Negative charged surface: 82.4317  Volume: 269.125
  Hydrophobic surface: 428.05  Hydrophilic surface: 73.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03836058
PUBCHEM-ZINC06656330