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CHEMDIV-ZINC06940294

 MMsINC code: MMs01065953
Type: Neutral
Formula: C23H25FN4O3
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)N3CC(CCC3)C(OCC)=O)c2-n2cccc2)cc1
InChI:   InChI=1/C23H25FN4O3/c1-3-31-23(30)17-7-6-14-27(15-17)22(29)20-16(2)25-28(19-10-8-18(24)9-11-19)21(20)26-12-4-5-13-26/h4-5,8-13,17H,3,6-7,14-15H2,1-2H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.9593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.476 g/mol  logS: -3.70389  SlogP: 3.52582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932601  Sterimol/B1: 3.1189  Sterimol/B2: 4.58059  Sterimol/B3: 5.5444
  Sterimol/B4: 6.95799  Sterimol/L: 19.7137 
 
 Surface and Volume Properties
  Accessible surface: 689.611  Positive charged surface: 430.312  Negative charged surface: 259.299  Volume: 401.625
  Hydrophobic surface: 588.817  Hydrophilic surface: 100.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.