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ENAMINE-ZINC03459970

 MMsINC code: MMs01456641
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6542 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: 0.0424667  Sterimol/B1: 3.43229  Sterimol/B2: 3.86818  Sterimol/B3: 4.35088
  Sterimol/B4: 4.6633  Sterimol/L: 21.2744 
 
 Surface and Volume Properties
  Accessible surface: 642.842  Positive charged surface: 409.176  Negative charged surface: 233.666  Volume: 342.625
  Hydrophobic surface: 402.666  Hydrophilic surface: 240.176
 
 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.