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NCID-ZINC05538361

 MMsINC code: MMs02470915
Type: Neutral
Formula: C25H24N4O8
SMILES:   Oc1c(O)cc(cc1O)\C=C(\C(=O)NCCCCCNC(=O)\C(=C/c1cc(O)c(O)c(O)c
1)\C#N)/C#N
InChI:   InChI=1/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.487 g/mol  logS: -3.69065  SlogP: 1.83707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116685  Sterimol/B1: 3.12856  Sterimol/B2: 3.91121  Sterimol/B3: 4.2808
  Sterimol/B4: 5.20808  Sterimol/L: 27.7482 
 
 Surface and Volume Properties
  Accessible surface: 849.506  Positive charged surface: 530.261  Negative charged surface: 319.245  Volume: 453.625
  Hydrophobic surface: 372.877  Hydrophilic surface: 476.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.