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PUBCHEM-ZINC03615971

 MMsINC code: MMs03023081
Type: Ionized
Formula: C14H23N2O+
SMILES:   O=C(NC(C)c1ccccc1)C([NH2+]CCC)C
InChI:   InChI=1/C14H22N2O/c1-4-10-15-12(3)14(17)16-11(2)13-8-6-5-7-9-13/h5-9,11-12,15H,4,10H2,1-3H3,(H,16,17)/p+1/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.351 g/mol  logS: -2.45696  SlogP: 1.3212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681986  Sterimol/B1: 3.37995  Sterimol/B2: 3.97709  Sterimol/B3: 4.0582
  Sterimol/B4: 4.5242  Sterimol/L: 16.8398 
 
 Surface and Volume Properties
  Accessible surface: 531.84  Positive charged surface: 364.776  Negative charged surface: 167.063  Volume: 262.625
  Hydrophobic surface: 421.244  Hydrophilic surface: 110.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03023080
PUBCHEM-ZINC03615971