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NCID-ZINC05538355

 MMsINC code: MMs02470914
Type: Neutral
Formula: C23H20N4O8
SMILES:   Oc1c(O)cc(cc1O)\C=C(\C(=O)NCCCNC(=O)\C(=C/c1cc(O)c(O)c(O)c1)
\C#N)/C#N
InChI:   InChI=1/C23H20N4O8/c24-10-14(4-12-6-16(28)20(32)17(29)7-12)22(34)26-2-1-3-27-23(35)15(11-25)5-13-8-18(30)21(33)19(31)9-13/h4-9,28-33H,1-3H2,(H,26,34)(H,27,35)/b14-4+,15-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.433 g/mol  logS: -3.28711  SlogP: 1.05687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145275  Sterimol/B1: 3.12286  Sterimol/B2: 3.91648  Sterimol/B3: 4.28142
  Sterimol/B4: 5.20489  Sterimol/L: 25.2433 
 
 Surface and Volume Properties
  Accessible surface: 788.21  Positive charged surface: 475.607  Negative charged surface: 312.603  Volume: 420.625
  Hydrophobic surface: 311.697  Hydrophilic surface: 476.513
 
 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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.