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COMGENEX-ZINC06770132

 MMsINC code: MMs01203346
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(C)c1ccc(-n2nc(C3CC3)c(C(=O)NC(C)C)c2C(C)C)cc1
InChI:   InChI=1/C20H27N3O2/c1-12(2)19-17(20(24)21-13(3)4)18(14-6-7-14)22-23(19)15-8-10-16(25-5)11-9-15/h8-14H,6-7H2,1-5H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=91.3142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.72154  SlogP: 4.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730874  Sterimol/B1: 2.23907  Sterimol/B2: 2.85118  Sterimol/B3: 5.37193
  Sterimol/B4: 8.85604  Sterimol/L: 17.8764 
 
 Surface and Volume Properties
  Accessible surface: 626.332  Positive charged surface: 421.949  Negative charged surface: 204.384  Volume: 355.25
  Hydrophobic surface: 469.887  Hydrophilic surface: 156.445
 
 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.