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CHEMBRIDGE-ZINC02701473

 MMsINC code: MMs00713585
Type: Neutral
Formula: C28H25N3O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1CN(Cc1ccccc1)C(=O)\C=C\C(O)=O)-c1cccc
c1
InChI:   InChI=1/C28H25N3O4/c1-35-25-14-12-22(13-15-25)28-23(20-31(29-28)24-10-6-3-7-11-24)19-30(26(32)16-17-27(33)34)18-21-8-4-2-5-9-21/h2-17,20H,18-19H2,1H3,(H,33,34)/b17-16+

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Potential Energy
Epot(MMFF94)=98.224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.525 g/mol  logS: -6.29405  SlogP: 5.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34672  Sterimol/B1: 2.31078  Sterimol/B2: 4.95581  Sterimol/B3: 7.35764
  Sterimol/B4: 12.6119  Sterimol/L: 16.7209 
 
 Surface and Volume Properties
  Accessible surface: 785.823  Positive charged surface: 446.001  Negative charged surface: 339.822  Volume: 451
  Hydrophobic surface: 628.887  Hydrophilic surface: 156.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs00713586
CHEMBRIDGE-ZINC02701473