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ENAMINE-ZINC03550753

 MMsINC code: MMs01503386
Type: Neutral
Formula: C18H22N4O4
SMILES:   O(C(=O)c1c(n(nc1C)-c1ccccc1)C)CC(=O)NC(=O)NCCC
InChI:   InChI=1/C18H22N4O4/c1-4-10-19-18(25)20-15(23)11-26-17(24)16-12(2)21-22(13(16)3)14-8-6-5-7-9-14/h5-9H,4,10-11H2,1-3H3,(H2,19,20,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -3.47738  SlogP: 1.88174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452245  Sterimol/B1: 2.93962  Sterimol/B2: 3.38669  Sterimol/B3: 4.77735
  Sterimol/B4: 6.78775  Sterimol/L: 22.0088 
 
 Surface and Volume Properties
  Accessible surface: 682.919  Positive charged surface: 427.849  Negative charged surface: 255.07  Volume: 343.875
  Hydrophobic surface: 499.741  Hydrophilic surface: 183.178
 
 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.