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NCID-ZINC05392804

 MMsINC code: MMs02458461
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+/m1/s1

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Potential Energy
Epot(MMFF94)=150.563 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: 0.07088  Sterimol/B1: 2.24283  Sterimol/B2: 4.87762  Sterimol/B3: 5.00569
  Sterimol/B4: 5.35324  Sterimol/L: 18.1303 
 
 Surface and Volume Properties
  Accessible surface: 599.124  Positive charged surface: 423.251  Negative charged surface: 175.873  Volume: 322.875
  Hydrophobic surface: 456.238  Hydrophilic surface: 142.886
 
 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.