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CHEMDIV-ZINC02948197

 MMsINC code: MMs00896731
Type: Neutral
Formula: C20H19ClN4O4
SMILES:   Clc1cc2N(CC(=O)Nc3ccccc3C(OC)=O)C(=O)C3N(CCC3)c2nc1
InChI:   InChI=1/C20H19ClN4O4/c1-29-20(28)13-5-2-3-6-14(13)23-17(26)11-25-16-9-12(21)10-22-18(16)24-8-4-7-15(24)19(25)27/h2-3,5-6,9-10,15H,4,7-8,11H2,1H3,(H,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.849 g/mol  logS: -4.27518  SlogP: 2.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913103  Sterimol/B1: 3.80051  Sterimol/B2: 4.33972  Sterimol/B3: 5.07456
  Sterimol/B4: 7.80199  Sterimol/L: 16.8102 
 
 Surface and Volume Properties
  Accessible surface: 662.618  Positive charged surface: 432.079  Negative charged surface: 230.539  Volume: 363.75
  Hydrophobic surface: 549.187  Hydrophilic surface: 113.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.