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PUBCHEM-ZINC03635284

 MMsINC code: MMs03029400
Type: Ionized
Formula: C18H19N2+
SMILES:   [NH2+]1C(c2[nH]c3c(c2CC1C)cccc3)c1ccccc1
InChI:   InChI=1/C18H18N2/c1-12-11-15-14-9-5-6-10-16(14)20-18(15)17(19-12)13-7-3-2-4-8-13/h2-10,12,17,19-20H,11H2,1H3/p+1/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.364 g/mol  logS: -3.82279  SlogP: 2.86077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139055  Sterimol/B1: 2.21355  Sterimol/B2: 2.47099  Sterimol/B3: 4.71243
  Sterimol/B4: 8.29388  Sterimol/L: 13.8759 
 
 Surface and Volume Properties
  Accessible surface: 506.984  Positive charged surface: 323.996  Negative charged surface: 178.046  Volume: 279
  Hydrophobic surface: 447.895  Hydrophilic surface: 59.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03029399
PUBCHEM-ZINC03635284