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PUBCHEM-ZINC06208224

 MMsINC code: MMs03615919
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1C\N=C(/C)\C1C(=O)N(c2ccccc2C)C(=O)NC1=O
InChI:   InChI=1/C18H21N3O4/c1-11-6-3-4-8-14(11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-13-7-5-9-25-13/h3-4,6,8,13,15H,5,7,9-10H2,1-2H3,(H,20,22,24)/b19-12+/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.29111  SlogP: 1.83392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155485  Sterimol/B1: 2.92794  Sterimol/B2: 3.88402  Sterimol/B3: 4.74628
  Sterimol/B4: 6.87837  Sterimol/L: 15.5498 
 
 Surface and Volume Properties
  Accessible surface: 575.6  Positive charged surface: 375.313  Negative charged surface: 200.288  Volume: 322
  Hydrophobic surface: 441.201  Hydrophilic surface: 134.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03615920
PUBCHEM-ZINC06208224