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ENAMINE-ZINC05556278

 MMsINC code: MMs01621151
Type: Neutral
Formula: C22H22N4O3
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(=O)Nc1ccc(NC(=O)C)cc1)CCCCC2
InChI:   InChI=1/C22H22N4O3/c1-14(27)23-16-7-9-17(10-8-16)24-21(28)15-6-11-18-19(13-15)25-20-5-3-2-4-12-26(20)22(18)29/h6-11,13H,2-5,12H2,1H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -4.90097  SlogP: 3.9571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156811  Sterimol/B1: 2.84785  Sterimol/B2: 3.2566  Sterimol/B3: 3.54791
  Sterimol/B4: 6.02504  Sterimol/L: 21.4929 
 
 Surface and Volume Properties
  Accessible surface: 648.863  Positive charged surface: 415.602  Negative charged surface: 233.261  Volume: 363.625
  Hydrophobic surface: 513.071  Hydrophilic surface: 135.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.