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CHEMBRIDGE-ZINC04981144

 MMsINC code: MMs00818478
Type: Neutral
Formula: C13H21N2+
SMILES:   [NH+]1(CCCC1)Cc1ccc(N(C)C)cc1
InChI:   InChI=1/C13H20N2/c1-14(2)13-7-5-12(6-8-13)11-15-9-3-4-10-15/h5-8H,3-4,9-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -1.71173  SlogP: 1.1977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078894  Sterimol/B1: 2.82793  Sterimol/B2: 2.98203  Sterimol/B3: 4.13047
  Sterimol/B4: 4.66249  Sterimol/L: 14.4863 
 
 Surface and Volume Properties
  Accessible surface: 461.211  Positive charged surface: 390.903  Negative charged surface: 70.3074  Volume: 234.125
  Hydrophobic surface: 434.371  Hydrophilic surface: 26.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00818479
CHEMBRIDGE-ZINC04981144