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PUBCHEM-ZINC05502469

 MMsINC code: MMs03289527
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C(=O)C1C(C(C(OC)=O)C(N=C1C)=C)c1cc2n(c3c(c2cc1)cccc3)CC)C
InChI:   InChI=1/C25H26N2O4/c1-6-27-19-10-8-7-9-17(19)18-12-11-16(13-20(18)27)23-21(24(28)30-4)14(2)26-15(3)22(23)25(29)31-5/h7-13,21-23H,2,6H2,1,3-5H3/t21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.12567  SlogP: 4.731  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.236409  Sterimol/B1: 2.33851  Sterimol/B2: 5.25584  Sterimol/B3: 7.42221
  Sterimol/B4: 7.49129  Sterimol/L: 16.5005 
 
 Surface and Volume Properties
  Accessible surface: 687.129  Positive charged surface: 458.695  Negative charged surface: 217.353  Volume: 408.5
  Hydrophobic surface: 577.075  Hydrophilic surface: 110.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03289528
PUBCHEM-ZINC05502469