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PUBCHEM-ZINC05384692

 MMsINC code: MMs03254282
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)C(C)C)/C)C1CCCCC1
InChI:   InChI=1/C25H31N3O2/c1-17(2)19-9-11-22(12-10-19)25(30)28-27-18(3)20-13-15-23(16-14-20)26-24(29)21-7-5-4-6-8-21/h9-17,21H,4-8H2,1-3H3,(H,26,29)(H,28,30)/b27-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -7.40528  SlogP: 5.4828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038096  Sterimol/B1: 2.45495  Sterimol/B2: 2.50639  Sterimol/B3: 4.74969
  Sterimol/B4: 11.6074  Sterimol/L: 18.8194 
 
 Surface and Volume Properties
  Accessible surface: 741.295  Positive charged surface: 491.535  Negative charged surface: 249.76  Volume: 416.875
  Hydrophobic surface: 603.004  Hydrophilic surface: 138.291
 
 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.