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PUBCHEM-ZINC03169874

 MMsINC code: MMs03004577
Type: Neutral
Formula: C26H33N3O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)N\N=C\c1c2c([nH]c1)cccc2)C(C)(C)C
InChI:   InChI=1/C26H33N3O2/c1-25(2,3)20-13-17(14-21(24(20)31)26(4,5)6)11-12-23(30)29-28-16-18-15-27-22-10-8-7-9-19(18)22/h7-10,13-16,27,31H,11-12H2,1-6H3,(H,29,30)/b28-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -6.82175  SlogP: 5.55137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673462  Sterimol/B1: 2.42941  Sterimol/B2: 4.60476  Sterimol/B3: 5.04828
  Sterimol/B4: 9.76652  Sterimol/L: 19.808 
 
 Surface and Volume Properties
  Accessible surface: 761.699  Positive charged surface: 483.229  Negative charged surface: 272.082  Volume: 437.75
  Hydrophobic surface: 519.635  Hydrophilic surface: 242.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.