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PUBCHEM-ZINC06069468

 MMsINC code: MMs03522363
Type: Neutral
Formula: C23H23N3O3
SMILES:   Oc1ccc2N=C3C(c2c1\N=C(\C(C)C)/C(O)=O)=C(C=1C(C=CN(C=1)C)=C3C
)C
InChI:   InChI=1/C23H23N3O3/c1-11(2)20(23(28)29)25-22-17(27)7-6-16-19(22)18-12(3)15-10-26(5)9-8-14(15)13(4)21(18)24-16/h6-11,27H,1-5H3,(H,28,29)/b25-20-

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Potential Energy
Epot(MMFF94)=179.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.59182  SlogP: 4.738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705952  Sterimol/B1: 3.35122  Sterimol/B2: 3.53515  Sterimol/B3: 4.2399
  Sterimol/B4: 8.47359  Sterimol/L: 14.2841 
 
 Surface and Volume Properties
  Accessible surface: 601.721  Positive charged surface: 383.164  Negative charged surface: 207.26  Volume: 370.75
  Hydrophobic surface: 452.138  Hydrophilic surface: 149.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03522364
PUBCHEM-ZINC06069468