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ENAMINE-ZINC06586132

 MMsINC code: MMs01678279
Type: Neutral
Formula: C18H21ClN3+
SMILES:   Clc1ccc(cc1)Cn1c2c([nH+]c1N(CC)CC)cccc2
InChI:   InChI=1/C18H20ClN3/c1-3-21(4-2)18-20-16-7-5-6-8-17(16)22(18)13-14-9-11-15(19)12-10-14/h5-12H,3-4,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.84 g/mol  logS: -5.35996  SlogP: 4.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2599  Sterimol/B1: 2.4153  Sterimol/B2: 3.71261  Sterimol/B3: 5.38853
  Sterimol/B4: 6.94234  Sterimol/L: 14.031 
 
 Surface and Volume Properties
  Accessible surface: 539.837  Positive charged surface: 319.599  Negative charged surface: 220.238  Volume: 317.875
  Hydrophobic surface: 475.307  Hydrophilic surface: 64.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs01678280
ENAMINE-ZINC06586132