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CHEMBRIDGE-ZINC03684390

 MMsINC code: MMs00754661
Type: Neutral
Formula: C19H22N3+
SMILES:   [NH+]1(CCN(CC1)c1ccccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H21N3/c1-2-6-17(7-3-1)22-12-10-21(11-13-22)15-16-14-20-19-9-5-4-8-18(16)19/h1-9,14,20H,10-13,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -3.39243  SlogP: 2.3394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610661  Sterimol/B1: 3.31029  Sterimol/B2: 3.31949  Sterimol/B3: 3.606
  Sterimol/B4: 5.91067  Sterimol/L: 16.5435 
 
 Surface and Volume Properties
  Accessible surface: 556.97  Positive charged surface: 374.112  Negative charged surface: 179.775  Volume: 311
  Hydrophobic surface: 482.897  Hydrophilic surface: 74.073
 
 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


MMs00754662
CHEMBRIDGE-ZINC03684390