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PUBCHEM-ZINC03871732

 MMsINC code: MMs03080665
Type: Neutral
Formula: C23H20N4O6
SMILES:   Oc1cc(ccc1O)\C=C(\C(=O)NCCCNC(=O)\C(=C\c1cc(O)c(O)cc1)\C#N)/
C#N
InChI:   InChI=1/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8-,17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.435 g/mol  logS: -4.01101  SlogP: 1.64567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252814  Sterimol/B1: 2.21268  Sterimol/B2: 3.59838  Sterimol/B3: 5.12172
  Sterimol/B4: 7.97241  Sterimol/L: 23.1626 
 
 Surface and Volume Properties
  Accessible surface: 763.375  Positive charged surface: 457.917  Negative charged surface: 305.458  Volume: 405.75
  Hydrophobic surface: 380.602  Hydrophilic surface: 382.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: no related molecules available.