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ENAMINE-ZINC06787322

 MMsINC code: MMs01697210
Type: Neutral
Formula: C19H23N2+
SMILES:   [NH2+](Cc1ccc(cc1)C)Cc1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C19H22N2/c1-3-16-5-4-6-18-17(13-21-19(16)18)12-20-11-15-9-7-14(2)8-10-15/h4-10,13,20-21H,3,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -4.3084  SlogP: 3.83509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113939  Sterimol/B1: 2.11787  Sterimol/B2: 4.42946  Sterimol/B3: 4.71524
  Sterimol/B4: 6.79539  Sterimol/L: 17.0499 
 
 Surface and Volume Properties
  Accessible surface: 582.58  Positive charged surface: 380.887  Negative charged surface: 197.366  Volume: 309.375
  Hydrophobic surface: 495.552  Hydrophilic surface: 87.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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


MMs01697211
ENAMINE-ZINC06787322