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CHEMDIV-ZINC02714426

 MMsINC code: MMs00885360
Type: Neutral
Formula: C25H25ClN4
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3N2CC(CC(C2)C)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H25ClN4/c1-17-12-18(2)14-29(13-17)24-23-22(19-6-4-3-5-7-19)15-30(25(23)28-16-27-24)21-10-8-20(26)9-11-21/h3-11,15-18H,12-14H2,1-2H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.956 g/mol  logS: -8.0896  SlogP: 6.2232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115752  Sterimol/B1: 2.22967  Sterimol/B2: 5.5816  Sterimol/B3: 6.21644
  Sterimol/B4: 6.61241  Sterimol/L: 17.7227 
 
 Surface and Volume Properties
  Accessible surface: 645.47  Positive charged surface: 398.223  Negative charged surface: 244.539  Volume: 407.75
  Hydrophobic surface: 554.378  Hydrophilic surface: 91.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.