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CHEMDIV-ZINC06804460

 MMsINC code: MMs01031706
Type: Neutral
Formula: C21H18ClN3O3
SMILES:   Clc1ccccc1-c1n(cc2N(C)C(=O)N(C)C(=O)c12)-c1cc(ccc1O)C
InChI:   InChI=1/C21H18ClN3O3/c1-12-8-9-17(26)15(10-12)25-11-16-18(20(27)24(3)21(28)23(16)2)19(25)13-6-4-5-7-14(13)22/h4-11,26H,1-3H3

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Potential Energy
Epot(MMFF94)=78.9532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.846 g/mol  logS: -5.12845  SlogP: 4.45352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151763  Sterimol/B1: 2.98314  Sterimol/B2: 3.29933  Sterimol/B3: 5.98213
  Sterimol/B4: 9.09888  Sterimol/L: 14.5905 
 
 Surface and Volume Properties
  Accessible surface: 614.043  Positive charged surface: 395.061  Negative charged surface: 218.982  Volume: 357.625
  Hydrophobic surface: 514.032  Hydrophilic surface: 100.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.