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ASINEX-ZINC00320237

 MMsINC code: MMs00118176
Type: Neutral
Formula: C19H24ClN4+
SMILES:   ClC=1C=Cc2[nH+]c(-c3ccc(N(C)C)cc3)c(n2C=1)NC(C)(C)C
InChI:   InChI=1/C19H23ClN4/c1-19(2,3)22-18-17(13-6-9-15(10-7-13)23(4)5)21-16-11-8-14(20)12-24(16)18/h6-12,22H,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.882 g/mol  logS: -4.8341  SlogP: 4.4185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639453  Sterimol/B1: 2.43511  Sterimol/B2: 2.82539  Sterimol/B3: 4.56512
  Sterimol/B4: 8.53329  Sterimol/L: 17.1142 
 
 Surface and Volume Properties
  Accessible surface: 601.411  Positive charged surface: 404.496  Negative charged surface: 196.915  Volume: 348.25
  Hydrophobic surface: 502.509  Hydrophilic surface: 98.902
 
 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


MMs00118177
ASINEX-ZINC00320237