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ENAMINE-ZINC03518312

 MMsINC code: MMs01487483
Type: Neutral
Formula: C18H21N3O6
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC(=O)NCC)=O)c1C
InChI:   InChI=1/C18H21N3O6/c1-4-19-18(24)20-16(22)10-26-17(23)13-5-7-14(8-6-13)25-9-15-11(2)21-27-12(15)3/h5-8H,4,9-10H2,1-3H3,(H2,19,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.381 g/mol  logS: -3.58633  SlogP: 2.13934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420074  Sterimol/B1: 2.5402  Sterimol/B2: 4.61189  Sterimol/B3: 4.6163
  Sterimol/B4: 6.38509  Sterimol/L: 22.4396 
 
 Surface and Volume Properties
  Accessible surface: 684.88  Positive charged surface: 420.409  Negative charged surface: 264.471  Volume: 343.75
  Hydrophobic surface: 482.774  Hydrophilic surface: 202.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.