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CHEMDIV-ZINC04786538

 MMsINC code: MMs00953424
Type: Neutral
Formula: C25H21ClN4O2
SMILES:   Clc1cc(ccc1)C1n2c3c(nc2NC(C)=C1C(=O)Nc1ccccc1OC)cccc3
InChI:   InChI=1/C25H21ClN4O2/c1-15-22(24(31)28-19-11-4-6-13-21(19)32-2)23(16-8-7-9-17(26)14-16)30-20-12-5-3-10-18(20)29-25(30)27-15/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=100.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.922 g/mol  logS: -7.38295  SlogP: 5.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151586  Sterimol/B1: 2.52347  Sterimol/B2: 4.32573  Sterimol/B3: 6.79072
  Sterimol/B4: 8.95193  Sterimol/L: 17.2909 
 
 Surface and Volume Properties
  Accessible surface: 695.041  Positive charged surface: 385.657  Negative charged surface: 309.384  Volume: 410.25
  Hydrophobic surface: 611.093  Hydrophilic surface: 83.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.