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ENAMINE-ZINC03419744

 MMsINC code: MMs01431188
Type: Neutral
Formula: C20H24N4O5
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC(=O)NCCC(C)C)=O)CCC2
InChI:   InChI=1/C20H24N4O5/c1-12(2)7-8-21-20(28)23-17(25)11-29-19(27)13-5-6-14-15(10-13)22-16-4-3-9-24(16)18(14)26/h5-6,10,12H,3-4,7-9,11H2,1-2H3,(H2,21,23,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -4.66024  SlogP: 1.9949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775621  Sterimol/B1: 2.47637  Sterimol/B2: 3.6766  Sterimol/B3: 3.84102
  Sterimol/B4: 4.85044  Sterimol/L: 25.1796 
 
 Surface and Volume Properties
  Accessible surface: 704.518  Positive charged surface: 485.843  Negative charged surface: 218.675  Volume: 369.625
  Hydrophobic surface: 459.189  Hydrophilic surface: 245.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.