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PUBCHEM-ZINC05384691

 MMsINC code: MMs03254281
Type: Neutral
Formula: C22H25N3O2
SMILES:   O=C(Nc1ccc(cc1)/C(=N\NC(=O)c1ccc(cc1)C(C)C)/C)C1CC1
InChI:   InChI=1/C22H25N3O2/c1-14(2)16-4-6-19(7-5-16)22(27)25-24-15(3)17-10-12-20(13-11-17)23-21(26)18-8-9-18/h4-7,10-14,18H,8-9H2,1-3H3,(H,23,26)(H,25,27)/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -5.85962  SlogP: 4.3125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040672  Sterimol/B1: 2.43027  Sterimol/B2: 2.64901  Sterimol/B3: 4.80023
  Sterimol/B4: 10.1905  Sterimol/L: 17.2104 
 
 Surface and Volume Properties
  Accessible surface: 682.332  Positive charged surface: 414.817  Negative charged surface: 267.515  Volume: 372
  Hydrophobic surface: 497.132  Hydrophilic surface: 185.2
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.