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MAYBRIDGE-ZINC00152359

 MMsINC code: MMs02142061
Type: Neutral
Formula: C19H20N3+
SMILES:   [NH+]1(CCc2c(C1)cccc2)Cc1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C19H19N3/c1-2-7-16(8-3-1)19-18(12-20-21-19)14-22-11-10-15-6-4-5-9-17(15)13-22/h1-9,12H,10-11,13-14H2,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.39 g/mol  logS: -4.01493  SlogP: 2.75067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122279  Sterimol/B1: 2.42793  Sterimol/B2: 3.67542  Sterimol/B3: 3.79104
  Sterimol/B4: 7.69016  Sterimol/L: 14.3207 
 
 Surface and Volume Properties
  Accessible surface: 535.492  Positive charged surface: 344.104  Negative charged surface: 191.387  Volume: 302.375
  Hydrophobic surface: 438.934  Hydrophilic surface: 96.558
 
 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


MMs02142062
MAYBRIDGE-ZINC00152359