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PUBCHEM-ZINC03736420

 MMsINC code: MMs03063906
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9332 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: 0.0773615  Sterimol/B1: 2.71443  Sterimol/B2: 2.96287  Sterimol/B3: 4.36877
  Sterimol/B4: 7.63226  Sterimol/L: 16.1634 
 
 Surface and Volume Properties
  Accessible surface: 552.738  Positive charged surface: 373.459  Negative charged surface: 173.05  Volume: 297
  Hydrophobic surface: 497.231  Hydrophilic surface: 55.507
 
 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:


MMs03063905
PUBCHEM-ZINC03736420