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ASINEX-ZINC00904174

 MMsINC code: MMs00213917
Type: Neutral
Formula: C19H20Cl2N3+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(Cl)cc3)c(n2C=1)NC1CCCCC1
InChI:   InChI=1/C19H19Cl2N3/c20-14-8-6-13(7-9-14)18-19(22-16-4-2-1-3-5-16)24-12-15(21)10-11-17(24)23-18/h6-12,16,22H,1-5H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.296 g/mol  logS: -6.13049  SlogP: 5.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12277  Sterimol/B1: 2.37966  Sterimol/B2: 4.70866  Sterimol/B3: 4.84069
  Sterimol/B4: 8.66708  Sterimol/L: 14.4417 
 
 Surface and Volume Properties
  Accessible surface: 603.84  Positive charged surface: 340.664  Negative charged surface: 263.177  Volume: 339.75
  Hydrophobic surface: 553.278  Hydrophilic surface: 50.562
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00213918
ASINEX-ZINC00904174