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ENAMINE-ZINC03308854

 MMsINC code: MMs01362690
Type: Neutral
Formula: C17H19N3O3
SMILES:   o1nc(C)c(CN2C(=O)C(N(c3ccc(cc3)C)C2=O)C)c1C
InChI:   InChI=1/C17H19N3O3/c1-10-5-7-14(8-6-10)20-12(3)16(21)19(17(20)22)9-15-11(2)18-23-13(15)4/h5-8,12H,9H2,1-4H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -3.59452  SlogP: 3.22356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648696  Sterimol/B1: 3.32631  Sterimol/B2: 3.7303  Sterimol/B3: 4.58204
  Sterimol/B4: 5.75199  Sterimol/L: 15.6174 
 
 Surface and Volume Properties
  Accessible surface: 532.592  Positive charged surface: 305.179  Negative charged surface: 227.413  Volume: 297
  Hydrophobic surface: 438.971  Hydrophilic surface: 93.621
 
 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.