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CHEMDIV-ZINC06803905

 MMsINC code: MMs01031071
Type: Neutral
Formula: C18H23N2+
SMILES:   [NH+]1(Cc2c(C1)cccc2CNc1ccc(cc1)C)CC
InChI:   InChI=1/C18H22N2/c1-3-20-12-16-6-4-5-15(18(16)13-20)11-19-17-9-7-14(2)8-10-17/h4-10,19H,3,11-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -3.71983  SlogP: 3.32472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739043  Sterimol/B1: 2.4242  Sterimol/B2: 3.51146  Sterimol/B3: 3.73172
  Sterimol/B4: 9.23879  Sterimol/L: 15.1415 
 
 Surface and Volume Properties
  Accessible surface: 553.869  Positive charged surface: 384.293  Negative charged surface: 169.576  Volume: 296.875
  Hydrophobic surface: 493.62  Hydrophilic surface: 60.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01031072
CHEMDIV-ZINC06803905