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NCID-ZINC05824245

 MMsINC code: MMs02503357
Type: Neutral
Formula: C17H19N2+
SMILES:   [NH+]12CC(\C=C/c3[nH]c4c(c3CC1)cccc4)C=CC2
InChI:   InChI=1/C17H18N2/c1-2-6-16-14(5-1)15-9-11-19-10-3-4-13(12-19)7-8-17(15)18-16/h1-8,13,18H,9-12H2/p+1/b8-7-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.353 g/mol  logS: -2.77559  SlogP: 1.80807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285302  Sterimol/B1: 3.19902  Sterimol/B2: 4.00539  Sterimol/B3: 4.43883
  Sterimol/B4: 5.3054  Sterimol/L: 12.0375 
 
 Surface and Volume Properties
  Accessible surface: 451.54  Positive charged surface: 338.004  Negative charged surface: 110.936  Volume: 264.5
  Hydrophobic surface: 374.135  Hydrophilic surface: 77.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02503358
NCID-ZINC05824245