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ASINEX-ZINC04902432

 MMsINC code: MMs00399402
Type: Neutral
Formula: C20H22ClN6+
SMILES:   Clc1ccc(cc1)-c1nn2c(N=C(C)C(C)=C2NCCCn2cc[nH+]c2)c1
InChI:   InChI=1/C20H21ClN6/c1-14-15(2)24-19-12-18(16-4-6-17(21)7-5-16)25-27(19)20(14)23-8-3-10-26-11-9-22-13-26/h4-7,9,11-13,23H,3,8,10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.891 g/mol  logS: -4.64867  SlogP: 4.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364884  Sterimol/B1: 2.4092  Sterimol/B2: 3.53297  Sterimol/B3: 3.65998
  Sterimol/B4: 13.4698  Sterimol/L: 16.1939 
 
 Surface and Volume Properties
  Accessible surface: 671.803  Positive charged surface: 442.426  Negative charged surface: 229.378  Volume: 368
  Hydrophobic surface: 524.21  Hydrophilic surface: 147.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00399403
ASINEX-ZINC04902432