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PUBCHEM-ZINC03726159

 MMsINC code: MMs03058315
Type: Ionized
Formula: C14H23N2+
SMILES:   [NH+]1(CCNCC1)C(C)c1ccc(cc1)CC
InChI:   InChI=1/C14H22N2/c1-3-13-4-6-14(7-5-13)12(2)16-10-8-15-9-11-16/h4-7,12,15H,3,8-11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -2.46407  SlogP: 0.89357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106773  Sterimol/B1: 3.1227  Sterimol/B2: 3.44932  Sterimol/B3: 4.07021
  Sterimol/B4: 6.43498  Sterimol/L: 14.2126 
 
 Surface and Volume Properties
  Accessible surface: 478.919  Positive charged surface: 379.401  Negative charged surface: 99.5181  Volume: 252.875
  Hydrophobic surface: 395.677  Hydrophilic surface: 83.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03058314
PUBCHEM-ZINC03726159