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CHEMBRIDGE-ZINC04947616

 MMsINC code: MMs00812456
Type: Ionized
Formula: C14H25N2+
SMILES:   [NH+](Cc1ccc(cc1C)C)(CCN(C)C)C
InChI:   InChI=1/C14H24N2/c1-12-6-7-14(13(2)10-12)11-16(5)9-8-15(3)4/h6-7,10H,8-9,11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.368 g/mol  logS: -2.07767  SlogP: 1.14614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739679  Sterimol/B1: 2.55217  Sterimol/B2: 4.21882  Sterimol/B3: 4.32885
  Sterimol/B4: 4.55904  Sterimol/L: 15.9233 
 
 Surface and Volume Properties
  Accessible surface: 501.331  Positive charged surface: 406.948  Negative charged surface: 94.3828  Volume: 263.75
  Hydrophobic surface: 470.141  Hydrophilic surface: 31.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00812454
CHEMBRIDGE-ZINC04947616