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ASINEX-ZINC01379868

 MMsINC code: MMs00252401
Type: Neutral
Formula: C20H21ClN4O3
SMILES:   Clc1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(NC(=O)C)cc2)ccc1
InChI:   InChI=1/C20H21ClN4O3/c1-13(26)22-15-7-9-16(10-8-15)23-19(27)18-6-3-11-25(18)20(28)24-17-5-2-4-14(21)12-17/h2,4-5,7-10,12,18H,3,6,11H2,1H3,(H,22,26)(H,23,27)(H,24,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.866 g/mol  logS: -4.81475  SlogP: 3.9334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792188  Sterimol/B1: 3.77426  Sterimol/B2: 4.2989  Sterimol/B3: 4.48301
  Sterimol/B4: 8.45802  Sterimol/L: 17.6732 
 
 Surface and Volume Properties
  Accessible surface: 681.886  Positive charged surface: 397.614  Negative charged surface: 284.273  Volume: 365.625
  Hydrophobic surface: 571.547  Hydrophilic surface: 110.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.