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ENAMINE-ZINC03217372

 MMsINC code: MMs01311032
Type: Neutral
Formula: C24H19ClN5+
SMILES:   Clc1n(nc(C)c1C1n2c([nH+]c3c2cccc3)-c2c(N1)cccc2)-c1ccccc1
InChI:   InChI=1/C24H18ClN5/c1-15-21(22(25)30(28-15)16-9-3-2-4-10-16)24-26-18-12-6-5-11-17(18)23-27-19-13-7-8-14-20(19)29(23)24/h2-14,24,26H,1H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.904 g/mol  logS: -7.46664  SlogP: 5.33782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314383  Sterimol/B1: 2.00846  Sterimol/B2: 6.04821  Sterimol/B3: 7.21763
  Sterimol/B4: 8.83453  Sterimol/L: 15.1737 
 
 Surface and Volume Properties
  Accessible surface: 645.794  Positive charged surface: 348.513  Negative charged surface: 297.281  Volume: 388.5
  Hydrophobic surface: 587.629  Hydrophilic surface: 58.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01311033
ENAMINE-ZINC03217372