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PUBCHEM-ZINC00386956

 MMsINC code: MMs02670519
Type: Neutral
Formula: C19H18N3+
SMILES:   [n+]1(cc2c(cccc2)cc1)Cc1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C19H18N3/c1-13-9-17-18(10-14(13)2)21-19(20-17)12-22-8-7-15-5-3-4-6-16(15)11-22/h3-11H,12H2,1-2H3,(H,20,21)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.374 g/mol  logS: -4.8415  SlogP: 3.93514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119036  Sterimol/B1: 3.28221  Sterimol/B2: 3.93032  Sterimol/B3: 4.93927
  Sterimol/B4: 5.62876  Sterimol/L: 15.9461 
 
 Surface and Volume Properties
  Accessible surface: 550.073  Positive charged surface: 349.093  Negative charged surface: 190.407  Volume: 295.125
  Hydrophobic surface: 479.211  Hydrophilic surface: 70.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.