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IFLAB-ZINC04123470

 MMsINC code: MMs02019407
Type: Neutral
Formula: C19H22N3+
SMILES:   [NH+]1(CCCC1)C(c1c2c([nH]c1C)cccc2)c1ncccc1
InChI:   InChI=1/C19H21N3/c1-14-18(15-8-2-3-9-16(15)21-14)19(22-12-6-7-13-22)17-10-4-5-11-20-17/h2-5,8-11,19,21H,6-7,12-13H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.406 g/mol  logS: -3.05029  SlogP: 2.73492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345275  Sterimol/B1: 2.47064  Sterimol/B2: 5.40928  Sterimol/B3: 6.74731
  Sterimol/B4: 6.86519  Sterimol/L: 12.6138 
 
 Surface and Volume Properties
  Accessible surface: 536.193  Positive charged surface: 371.711  Negative charged surface: 163.109  Volume: 309.875
  Hydrophobic surface: 498.07  Hydrophilic surface: 38.123
 
 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


MMs02019408
IFLAB-ZINC04123470