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NCID-ZINC05502469

 MMsINC code: MMs02469042
Type: Tautomer
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)=104.822 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: 0.0908738  Sterimol/B1: 2.56893  Sterimol/B2: 2.57231  Sterimol/B3: 6.59967
  Sterimol/B4: 8.48232  Sterimol/L: 17.7039 
 
 Surface and Volume Properties
  Accessible surface: 667.508  Positive charged surface: 441.558  Negative charged surface: 214.193  Volume: 407.625
  Hydrophobic surface: 568.082  Hydrophilic surface: 99.426
 
 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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Parent related molecule:


MMs02469041
NCID-ZINC05502469