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ASINEX-ZINC04902468

 MMsINC code: MMs00399423
Type: Neutral
Formula: C21H22ClN6+
SMILES:   Clc1ccc(cc1)-c1nn2c(N=C3C(CCC3)=C2NCCCn2cc[nH+]c2)c1
InChI:   InChI=1/C21H21ClN6/c22-16-7-5-15(6-8-16)19-13-20-25-18-4-1-3-17(18)21(28(20)26-19)24-9-2-11-27-12-10-23-14-27/h5-8,10,12-14,24H,1-4,9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.902 g/mol  logS: -4.7484  SlogP: 4.204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394065  Sterimol/B1: 3.37843  Sterimol/B2: 3.80868  Sterimol/B3: 5.9908
  Sterimol/B4: 10.9174  Sterimol/L: 16.4191 
 
 Surface and Volume Properties
  Accessible surface: 684.613  Positive charged surface: 466.945  Negative charged surface: 217.668  Volume: 375.5
  Hydrophobic surface: 534.002  Hydrophilic surface: 150.611
 
 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


MMs00399424
ASINEX-ZINC04902468