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CHEMDIV-ZINC01447593

 MMsINC code: MMs00865897
Type: Neutral
Formula: C24H23ClN4O
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3N2CC(OC(C2)C)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H23ClN4O/c1-16-12-28(13-17(2)30-16)23-22-21(18-6-4-3-5-7-18)14-29(24(22)27-15-26-23)20-10-8-19(25)9-11-20/h3-11,14-17H,12-13H2,1-2H3/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.928 g/mol  logS: -7.87781  SlogP: 5.3545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120717  Sterimol/B1: 2.4199  Sterimol/B2: 4.07835  Sterimol/B3: 5.99164
  Sterimol/B4: 7.72478  Sterimol/L: 17.8976 
 
 Surface and Volume Properties
  Accessible surface: 651.223  Positive charged surface: 398.166  Negative charged surface: 249.42  Volume: 399.375
  Hydrophobic surface: 546.396  Hydrophilic surface: 104.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.