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CHEMBRIDGE-ZINC04989932

 MMsINC code: MMs00822214
Type: Neutral
Formula: C25H34N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)N\N=C(\C)/c1ccccc1)C(C)(C)C
InChI:   InChI=1/C25H34N2O2/c1-17(19-11-9-8-10-12-19)26-27-22(28)14-13-18-15-20(24(2,3)4)23(29)21(16-18)25(5,6)7/h8-12,15-16,29H,13-14H2,1-7H3,(H,27,28)/b26-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -6.83801  SlogP: 5.46017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630723  Sterimol/B1: 2.00561  Sterimol/B2: 6.09761  Sterimol/B3: 6.09864
  Sterimol/B4: 6.34056  Sterimol/L: 19.7014 
 
 Surface and Volume Properties
  Accessible surface: 730.597  Positive charged surface: 466.141  Negative charged surface: 264.456  Volume: 421.25
  Hydrophobic surface: 562.098  Hydrophilic surface: 168.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.