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ENAMINE-ZINC03337449

 MMsINC code: MMs01380796
Type: Neutral
Formula: C27H24N4O4
SMILES:   O1c2c(C=C(c3nn(cc3\C=C(/C(=O)NCCCOCC)\C#N)-c3ccccc3)C1=O)ccc
c2
InChI:   InChI=1/C27H24N4O4/c1-2-34-14-8-13-29-26(32)20(17-28)15-21-18-31(22-10-4-3-5-11-22)30-25(21)23-16-19-9-6-7-12-24(19)35-27(23)33/h3-7,9-12,15-16,18H,2,8,13-14H2,1H3,(H,29,32)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.513 g/mol  logS: -6.56585  SlogP: 3.78168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112325  Sterimol/B1: 2.56265  Sterimol/B2: 3.69582  Sterimol/B3: 8.35157
  Sterimol/B4: 8.68885  Sterimol/L: 21.9491 
 
 Surface and Volume Properties
  Accessible surface: 811.296  Positive charged surface: 477.553  Negative charged surface: 333.743  Volume: 449.5
  Hydrophobic surface: 626.074  Hydrophilic surface: 185.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.