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PUBCHEM-ZINC03736419

 MMsINC code: MMs03063904
Type: Ionized
Formula: C19H21N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cc(cc3)C)C1c1ccc(cc1)C
InChI:   InChI=1/C19H20N2/c1-12-3-6-14(7-4-12)18-19-15(9-10-20-18)16-11-13(2)5-8-17(16)21-19/h3-8,11,18,20-21H,9-10H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -4.44342  SlogP: 3.08911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769665  Sterimol/B1: 2.72556  Sterimol/B2: 2.95425  Sterimol/B3: 4.3716
  Sterimol/B4: 7.60671  Sterimol/L: 16.042 
 
 Surface and Volume Properties
  Accessible surface: 543.956  Positive charged surface: 371.631  Negative charged surface: 166.373  Volume: 295.625
  Hydrophobic surface: 488.346  Hydrophilic surface: 55.61
 
 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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Parent related molecule:


MMs03063903
PUBCHEM-ZINC03736419