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CHEMBLOCK-ZINC04625077

 MMsINC code: MMs00564814
Type: Neutral
Formula: C21H19ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C21H19ClN4O/c1-27-14-6-7-18-16(10-14)15-8-9-23-20(21(15)25-18)17-11-24-26-19(17)12-2-4-13(22)5-3-12/h2-7,10-11,20,23,25H,8-9H2,1H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.863 g/mol  logS: -5.13586  SlogP: 4.55057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180286  Sterimol/B1: 4.91495  Sterimol/B2: 4.945  Sterimol/B3: 5.178
  Sterimol/B4: 7.24782  Sterimol/L: 14.7386 
 
 Surface and Volume Properties
  Accessible surface: 618.559  Positive charged surface: 377.815  Negative charged surface: 235.324  Volume: 350.625
  Hydrophobic surface: 501.779  Hydrophilic surface: 116.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00564815
CHEMBLOCK-ZINC04625077