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PUBCHEM-ZINC03729292

 MMsINC code: MMs03060295
Type: Ionized
Formula: C14H23N2O+
SMILES:   O(CC)c1cc(ccc1)C([NH+]1CCNCC1)C
InChI:   InChI=1/C14H22N2O/c1-3-17-14-6-4-5-13(11-14)12(2)16-9-7-15-8-10-16/h4-6,11-12,15H,3,7-10H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -1.85252  SlogP: 0.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117825  Sterimol/B1: 2.4764  Sterimol/B2: 3.26361  Sterimol/B3: 5.10411
  Sterimol/B4: 5.76021  Sterimol/L: 15.2174 
 
 Surface and Volume Properties
  Accessible surface: 496.782  Positive charged surface: 395.394  Negative charged surface: 101.389  Volume: 258.375
  Hydrophobic surface: 410.652  Hydrophilic surface: 86.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03060294
PUBCHEM-ZINC03729292