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NCID-ZINC05160996

 MMsINC code: MMs02445479
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(C)C1Nc2c(ccc(C)c2O)C(=O)N2C1CC(=C2)\C=C\C(=O)NC
InChI:   InChI=1/C18H21N3O4/c1-10-4-6-12-15(16(10)23)20-17(25-3)13-8-11(5-7-14(22)19-2)9-21(13)18(12)24/h4-7,9,13,17,20,23H,8H2,1-3H3,(H,19,22)/b7-5+/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=151.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.18352  SlogP: 1.49922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729789  Sterimol/B1: 2.53354  Sterimol/B2: 4.63987  Sterimol/B3: 4.97697
  Sterimol/B4: 5.17373  Sterimol/L: 18.1832 
 
 Surface and Volume Properties
  Accessible surface: 598.403  Positive charged surface: 421.303  Negative charged surface: 177.1  Volume: 323.375
  Hydrophobic surface: 453.899  Hydrophilic surface: 144.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.