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IBS-ZINC04934640

 MMsINC code: MMs01907800
Type: Neutral
Formula: C26H25N3O2
SMILES:   O(CC(=O)N\N=C/c1c2c(n(Cc3ccccc3)c1C)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C26H25N3O2/c1-19-9-8-12-22(15-19)31-18-26(30)28-27-16-24-20(2)29(17-21-10-4-3-5-11-21)25-14-7-6-13-23(24)25/h3-16H,17-18H2,1-2H3,(H,28,30)/b27-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.505 g/mol  logS: -6.35409  SlogP: 5.10194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157733  Sterimol/B1: 3.77707  Sterimol/B2: 6.01653  Sterimol/B3: 6.02203
  Sterimol/B4: 6.56374  Sterimol/L: 17.4854 
 
 Surface and Volume Properties
  Accessible surface: 714.937  Positive charged surface: 418.323  Negative charged surface: 294.112  Volume: 415.125
  Hydrophobic surface: 619.143  Hydrophilic surface: 95.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.