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CHEMDIV-ZINC06743215

 MMsINC code: MMs01008120
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCO)C(=O)c2[nH]nc(c12)-c1c(cc(cc1O)C)C
InChI:   InChI=1/C21H20ClN3O3/c1-11-9-12(2)16(15(27)10-11)18-17-19(24-23-18)21(28)25(7-8-26)20(17)13-3-5-14(22)6-4-13/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=116.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.4171  SlogP: 3.68554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212758  Sterimol/B1: 3.57829  Sterimol/B2: 5.27945  Sterimol/B3: 5.29008
  Sterimol/B4: 6.98015  Sterimol/L: 15.0298 
 
 Surface and Volume Properties
  Accessible surface: 599.608  Positive charged surface: 358.772  Negative charged surface: 240.835  Volume: 362.125
  Hydrophobic surface: 452.987  Hydrophilic surface: 146.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.