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PUBCHEM-ZINC05969193

 MMsINC code: MMs03468048
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C\C=1C(=O)NC(=O)N(C=1O)c1cc(C)c(cc1)C
InChI:   InChI=1/C18H21N3O4/c1-11-5-6-13(8-12(11)2)21-17(23)15(16(22)20-18(21)24)10-19-9-14-4-3-7-25-14/h5-6,8,10,14,23H,3-4,7,9H2,1-2H3,(H,20,22,24)/b19-10+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=88.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.87398  SlogP: 2.37904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555909  Sterimol/B1: 2.72909  Sterimol/B2: 3.29972  Sterimol/B3: 4.99882
  Sterimol/B4: 6.22339  Sterimol/L: 18.7617 
 
 Surface and Volume Properties
  Accessible surface: 611.434  Positive charged surface: 431.083  Negative charged surface: 180.351  Volume: 324.5
  Hydrophobic surface: 447.522  Hydrophilic surface: 163.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.