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PUBCHEM-ZINC06069471

 MMsINC code: MMs03522367
Type: Neutral
Formula: C24H25N3O3
SMILES:   Oc1ccc2N=C3C(c2c1\N=C(\CC(C)C)/C(O)=O)=C(C=1C(C=CN(C=1)C)=C3
C)C
InChI:   InChI=1/C24H25N3O3/c1-12(2)10-18(24(29)30)26-23-19(28)7-6-17-21(23)20-13(3)16-11-27(5)9-8-15(16)14(4)22(20)25-17/h6-9,11-12,28H,10H2,1-5H3,(H,29,30)/b26-18-

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Potential Energy
Epot(MMFF94)=177.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.42049  SlogP: 5.1281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603496  Sterimol/B1: 3.55581  Sterimol/B2: 4.14701  Sterimol/B3: 4.49443
  Sterimol/B4: 8.47678  Sterimol/L: 15.4448 
 
 Surface and Volume Properties
  Accessible surface: 628.263  Positive charged surface: 412.333  Negative charged surface: 205.399  Volume: 387.75
  Hydrophobic surface: 484.6  Hydrophilic surface: 143.663
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03522368
PUBCHEM-ZINC06069471