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ENAMINE-ZINC05211063

 MMsINC code: MMs01597500
Type: Neutral
Formula: C18H21N3O3
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)C(C(=O)NC1CC1)C
InChI:   InChI=1/C18H21N3O3/c1-11-16(12(2)21(20-11)15-7-5-4-6-8-15)18(23)24-13(3)17(22)19-14-9-10-14/h4-8,13-14H,9-10H2,1-3H3,(H,19,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=89.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.59946  SlogP: 2.31304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548434  Sterimol/B1: 2.26309  Sterimol/B2: 2.88127  Sterimol/B3: 4.95009
  Sterimol/B4: 7.1393  Sterimol/L: 18.6929 
 
 Surface and Volume Properties
  Accessible surface: 619.7  Positive charged surface: 358.995  Negative charged surface: 260.706  Volume: 322.75
  Hydrophobic surface: 469.889  Hydrophilic surface: 149.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.