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CHEMDIV-ZINC06866037

 MMsINC code: MMs01048331
Type: Neutral
Formula: C18H18ClN3O2
SMILES:   Clc1cc(N(CC)C(=O)NCc2noc3c2cc(cc3)C)ccc1
InChI:   InChI=1/C18H18ClN3O2/c1-3-22(14-6-4-5-13(19)10-14)18(23)20-11-16-15-9-12(2)7-8-17(15)24-21-16/h4-10H,3,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=52.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.814 g/mol  logS: -5.27147  SlogP: 4.79212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954409  Sterimol/B1: 2.48767  Sterimol/B2: 4.39385  Sterimol/B3: 4.97351
  Sterimol/B4: 6.1845  Sterimol/L: 17.4007 
 
 Surface and Volume Properties
  Accessible surface: 600.093  Positive charged surface: 312.506  Negative charged surface: 283.434  Volume: 321.375
  Hydrophobic surface: 517.669  Hydrophilic surface: 82.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.