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ENAMINE-ZINC04477247

MMsINC code: MMs01540417

Type: Neutral
Formula: C17H20N4O4
SMILES:   O=C1N(CC(=O)NC(=O)NCC=C)C(=O)NC1(CC)c1ccccc1
InChI:   InChI=1/C17H20N4O4/c1-3-10-18-15(24)19-13(22)11-21-14(23)17(4-2,20-16(21)25)12-8-6-5-7-9-12/h3,5-9H,1,4,10-11H2,2H3,(H,20,25)(H2,18,19,22,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.371 g/mol  logS: -3.2287  SlogP: 1.167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581274  Sterimol/B1: 2.56821  Sterimol/B2: 3.81368  Sterimol/B3: 4.61341
  Sterimol/B4: 6.78244  Sterimol/L: 19.5943 
 
 Surface and Volume Properties
  Accessible surface: 600.33  Positive charged surface: 360.578  Negative charged surface: 239.752  Volume: 320.75
  Hydrophobic surface: 348.366  Hydrophilic surface: 251.964
 
 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.