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CHEMDIV-ZINC04786891

 MMsINC code: MMs00953730
Type: Neutral
Formula: C23H23ClN4O
SMILES:   Clc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(=O)N1CCCCC1)cccc3
InChI:   InChI=1/C23H23ClN4O/c1-15-20(22(29)27-13-5-2-6-14-27)21(16-9-11-17(24)12-10-16)28-19-8-4-3-7-18(19)26-23(28)25-15/h3-4,7-12,21H,2,5-6,13-14H2,1H3,(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.917 g/mol  logS: -6.15687  SlogP: 5.0866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213896  Sterimol/B1: 2.14875  Sterimol/B2: 4.71369  Sterimol/B3: 6.73951
  Sterimol/B4: 8.17283  Sterimol/L: 14.951 
 
 Surface and Volume Properties
  Accessible surface: 634.077  Positive charged surface: 373.035  Negative charged surface: 261.042  Volume: 382.125
  Hydrophobic surface: 562.139  Hydrophilic surface: 71.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.