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CHEMDIV-ZINC03896549

 MMsINC code: MMs00918014
Type: Neutral
Formula: C21H20ClN4+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1c(cccc1C)CC
InChI:   InChI=1/C21H19ClN4/c1-3-15-6-4-5-14(2)19(15)25-21-20(16-7-9-17(22)10-8-16)24-18-13-23-11-12-26(18)21/h4-13,25H,3H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.872 g/mol  logS: -5.87679  SlogP: 5.09769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293892  Sterimol/B1: 2.34958  Sterimol/B2: 3.25786  Sterimol/B3: 7.60395
  Sterimol/B4: 7.85766  Sterimol/L: 15.0788 
 
 Surface and Volume Properties
  Accessible surface: 597.432  Positive charged surface: 360.641  Negative charged surface: 236.791  Volume: 356.25
  Hydrophobic surface: 497.168  Hydrophilic surface: 100.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00918015
CHEMDIV-ZINC03896549