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IBS-ZINC00489999

 MMsINC code: MMs01738064
Type: Neutral
Formula: C19H22N3+
SMILES:   [NH+]1(CCCCC1c1cccnc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H21N3/c1-2-8-18-17(7-1)16(13-21-18)14-22-11-4-3-9-19(22)15-6-5-10-20-12-15/h1-2,5-8,10,12-13,19,21H,3-4,9,11,14H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -2.78575  SlogP: 3.2349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194843  Sterimol/B1: 2.24957  Sterimol/B2: 4.70399  Sterimol/B3: 4.91812
  Sterimol/B4: 7.35142  Sterimol/L: 12.7481 
 
 Surface and Volume Properties
  Accessible surface: 533.266  Positive charged surface: 370.115  Negative charged surface: 159.186  Volume: 310.625
  Hydrophobic surface: 466.014  Hydrophilic surface: 67.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01738065
IBS-ZINC00489999