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PUBCHEM-ZINC03956291

 MMsINC code: MMs03085764
Type: Neutral
Formula: C22H28N4O3
SMILES:   o1nc(C)c(C(=O)N2CCC3(CCCN(C3)C(=O)Nc3ccccc3)CC2)c1C
InChI:   InChI=1/C22H28N4O3/c1-16-19(17(2)29-24-16)20(27)25-13-10-22(11-14-25)9-6-12-26(15-22)21(28)23-18-7-4-3-5-8-18/h3-5,7-8H,6,9-15H2,1-2H3,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.48546  SlogP: 3.84174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743755  Sterimol/B1: 3.32193  Sterimol/B2: 4.0527  Sterimol/B3: 5.03109
  Sterimol/B4: 6.61219  Sterimol/L: 19.0993 
 
 Surface and Volume Properties
  Accessible surface: 647.877  Positive charged surface: 404.034  Negative charged surface: 243.843  Volume: 384
  Hydrophobic surface: 566.041  Hydrophilic surface: 81.836
 
 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.