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ENAMINE-ZINC03459965

 MMsINC code: MMs01456637
Type: Neutral
Formula: C18H24N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCCC(C)C)C(=O)NC1(C)c1ccccc1
InChI:   InChI=1/C18H24N4O4/c1-12(2)9-10-19-16(25)20-14(23)11-22-15(24)18(3,21-17(22)26)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,21,26)(H2,19,20,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -4.09012  SlogP: 1.637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407331  Sterimol/B1: 3.63319  Sterimol/B2: 3.98941  Sterimol/B3: 4.74469
  Sterimol/B4: 5.97501  Sterimol/L: 18.6346 
 
 Surface and Volume Properties
  Accessible surface: 639.177  Positive charged surface: 416.06  Negative charged surface: 223.116  Volume: 340.75
  Hydrophobic surface: 400.422  Hydrophilic surface: 238.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.