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COMGENEX-ZINC06688990

 MMsINC code: MMs01184063
Type: Neutral
Formula: C18H24ClFN4O2
SMILES:   Clc1cccc(F)c1Cn1ccnc1CN(CCOC)C(=O)NC(C)C
InChI:   InChI=1/C18H24ClFN4O2/c1-13(2)22-18(25)24(9-10-26-3)12-17-21-7-8-23(17)11-14-15(19)5-4-6-16(14)20/h4-8,13H,9-12H2,1-3H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=44.6459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.867 g/mol  logS: -3.19052  SlogP: 3.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15288  Sterimol/B1: 2.49346  Sterimol/B2: 5.33189  Sterimol/B3: 5.81102
  Sterimol/B4: 6.60377  Sterimol/L: 15.9777 
 
 Surface and Volume Properties
  Accessible surface: 625.451  Positive charged surface: 438.885  Negative charged surface: 186.566  Volume: 357.125
  Hydrophobic surface: 528.88  Hydrophilic surface: 96.571
 
 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.