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NCID-ZINC01646733

 MMsINC code: MMs02287367
Type: Neutral
Formula: C24H22N4O6
SMILES:   Oc1cc(ccc1O)\C=C(/C(=O)NCCCCNC(=O)\C(=C\c1cc(O)c(O)cc1)\C#N)
\C#N
InChI:   InChI=1/C24H22N4O6/c25-13-17(9-15-3-5-19(29)21(31)11-15)23(33)27-7-1-2-8-28-24(34)18(14-26)10-16-4-6-20(30)22(32)12-16/h3-6,9-12,29-32H,1-2,7-8H2,(H,27,33)(H,28,34)/b17-9+,18-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.462 g/mol  logS: -4.21278  SlogP: 2.03577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149151  Sterimol/B1: 2.12491  Sterimol/B2: 2.82186  Sterimol/B3: 4.69189
  Sterimol/B4: 5.29653  Sterimol/L: 27.0964 
 
 Surface and Volume Properties
  Accessible surface: 805.28  Positive charged surface: 479.236  Negative charged surface: 326.045  Volume: 423.375
  Hydrophobic surface: 414.179  Hydrophilic surface: 391.101
 
 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.