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ENAMINE-ZINC05797864

 MMsINC code: MMs01640209
Type: Neutral
Formula: C18H25N3O4
SMILES:   O(C)c1ccc(cc1)C1(NC(=O)N(CC(=O)NCC(C)C)C1=O)CC
InChI:   InChI=1/C18H25N3O4/c1-5-18(13-6-8-14(25-4)9-7-13)16(23)21(17(24)20-18)11-15(22)19-10-12(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,19,22)(H,20,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -3.28507  SlogP: 1.936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063296  Sterimol/B1: 2.54281  Sterimol/B2: 4.1622  Sterimol/B3: 4.20241
  Sterimol/B4: 6.7667  Sterimol/L: 19.6842 
 
 Surface and Volume Properties
  Accessible surface: 617.477  Positive charged surface: 423.016  Negative charged surface: 194.461  Volume: 339.625
  Hydrophobic surface: 433.142  Hydrophilic surface: 184.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.