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CHEMDIV-ZINC07004571

 MMsINC code: MMs01070432
Type: Neutral
Formula: C20H22ClN5O3
SMILES:   Clc1cc(OC)c(NC(=O)C2CCCN(C2)c2ncnc3onc(c23)C)cc1C
InChI:   InChI=1/C20H22ClN5O3/c1-11-7-15(16(28-3)8-14(11)21)24-19(27)13-5-4-6-26(9-13)18-17-12(2)25-29-20(17)23-10-22-18/h7-8,10,13H,4-6,9H2,1-3H3,(H,24,27)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.881 g/mol  logS: -5.34776  SlogP: 3.75174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964867  Sterimol/B1: 1.969  Sterimol/B2: 4.83964  Sterimol/B3: 5.19236
  Sterimol/B4: 8.85463  Sterimol/L: 17.4494 
 
 Surface and Volume Properties
  Accessible surface: 660.244  Positive charged surface: 432.238  Negative charged surface: 224.68  Volume: 373.875
  Hydrophobic surface: 519.041  Hydrophilic surface: 141.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.