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CHEMDIV-ZINC00209459

 MMsINC code: MMs00840141
Type: Neutral
Formula: C15H19N2+
SMILES:   [nH+]1c2c([nH]c1C1CCC(=CC1)C)cc(cc2)C
InChI:   InChI=1/C15H18N2/c1-10-3-6-12(7-4-10)15-16-13-8-5-11(2)9-14(13)17-15/h3,5,8-9,12H,4,6-7H2,1-2H3,(H,16,17)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -3.25964  SlogP: 3.50422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624372  Sterimol/B1: 2.4979  Sterimol/B2: 3.65879  Sterimol/B3: 3.68661
  Sterimol/B4: 5.51749  Sterimol/L: 15.7924 
 
 Surface and Volume Properties
  Accessible surface: 486.658  Positive charged surface: 347.749  Negative charged surface: 138.909  Volume: 246.75
  Hydrophobic surface: 407.9  Hydrophilic surface: 78.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00840142
CHEMDIV-ZINC00209459