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COMGENEX-ZINC06696111

 MMsINC code: MMs01187840
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(=O)NC3CC3)c2C)cc1
InChI:   InChI=1/C19H25N3O2/c1-12(2)11-17-18(19(23)20-14-5-6-14)13(3)22(21-17)15-7-9-16(24-4)10-8-15/h7-10,12,14H,5-6,11H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=86.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -4.14667  SlogP: 3.27999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439105  Sterimol/B1: 2.46716  Sterimol/B2: 3.27427  Sterimol/B3: 4.34124
  Sterimol/B4: 8.36898  Sterimol/L: 17.9788 
 
 Surface and Volume Properties
  Accessible surface: 626.465  Positive charged surface: 419.576  Negative charged surface: 206.889  Volume: 338.125
  Hydrophobic surface: 486.74  Hydrophilic surface: 139.725
 
 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.