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PUBCHEM-ZINC04702645

 MMsINC code: MMs03160613
Type: Neutral
Formula: C22H32N4O4
SMILES:   O(CC)C(=O)N1CCC(NC(=O)CCC(=O)Nc2ccc(N3CCCC3)cc2)CC1
InChI:   InChI=1/C22H32N4O4/c1-2-30-22(29)26-15-11-18(12-16-26)24-21(28)10-9-20(27)23-17-5-7-19(8-6-17)25-13-3-4-14-25/h5-8,18H,2-4,9-16H2,1H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.522 g/mol  logS: -3.02616  SlogP: 2.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214303  Sterimol/B1: 2.00843  Sterimol/B2: 2.53421  Sterimol/B3: 4.68191
  Sterimol/B4: 6.88928  Sterimol/L: 25.3565 
 
 Surface and Volume Properties
  Accessible surface: 761.376  Positive charged surface: 584.179  Negative charged surface: 177.197  Volume: 413
  Hydrophobic surface: 605.909  Hydrophilic surface: 155.467
 
 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.