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PUBCHEM-ZINC06234580

 MMsINC code: MMs03628105
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C(N(CC(=O)NC(C)C)c1ccccc1C)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C22H28N4O2/c1-16(2)24-21(27)15-26(19-9-5-4-8-17(19)3)22(28)18-10-11-20(23-14-18)25-12-6-7-13-25/h4-5,8-11,14,16H,6-7,12-13,15H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -3.76925  SlogP: 3.16162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116896  Sterimol/B1: 2.63677  Sterimol/B2: 2.99696  Sterimol/B3: 6.15643
  Sterimol/B4: 7.89187  Sterimol/L: 17.7299 
 
 Surface and Volume Properties
  Accessible surface: 658.36  Positive charged surface: 481.245  Negative charged surface: 177.115  Volume: 383.375
  Hydrophobic surface: 534.121  Hydrophilic surface: 124.239
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.