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MAYBRIDGE-ZINC00155777

 MMsINC code: MMs02142962
Type: Neutral
Formula: C18H23N3O2
SMILES:   o1nc(-c2ccccc2)c(NC(=O)N(C)C2CCCCC2)c1C
InChI:   InChI=1/C18H23N3O2/c1-13-16(17(20-23-13)14-9-5-3-6-10-14)19-18(22)21(2)15-11-7-4-8-12-15/h3,5-6,9-10,15H,4,7-8,11-12H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=70.4798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -4.14826  SlogP: 4.44642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677104  Sterimol/B1: 2.45785  Sterimol/B2: 3.50007  Sterimol/B3: 3.76102
  Sterimol/B4: 9.00989  Sterimol/L: 16.1937 
 
 Surface and Volume Properties
  Accessible surface: 560.655  Positive charged surface: 364.66  Negative charged surface: 195.995  Volume: 315.875
  Hydrophobic surface: 511.738  Hydrophilic surface: 48.917
 
 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.