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CHEMBRIDGE-ZINC04989544

 MMsINC code: MMs00821831
Type: Ionized
Formula: C14H23N2+
SMILES:   [NH+](CCN(C)C)(C)C1Cc2c(C1)cccc2
InChI:   InChI=1/C14H22N2/c1-15(2)8-9-16(3)14-10-12-6-4-5-7-13(12)11-14/h4-7,14H,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -1.37517  SlogP: 0.23004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627539  Sterimol/B1: 2.51907  Sterimol/B2: 3.72043  Sterimol/B3: 4.51465
  Sterimol/B4: 5.17947  Sterimol/L: 15.2348 
 
 Surface and Volume Properties
  Accessible surface: 484.767  Positive charged surface: 394.855  Negative charged surface: 89.9128  Volume: 254.25
  Hydrophobic surface: 454.263  Hydrophilic surface: 30.504
 
 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:


MMs00821829
CHEMBRIDGE-ZINC04989544