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ENAMINE-ZINC02632167

 MMsINC code: MMs01263033
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(C)C(=O)N(CC(C)C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C20H25N3O5/c1-5-13-6-8-14(9-7-13)19(26)28-11-15(24)16-17(21)23(10-12(2)3)20(27)22(4)18(16)25/h6-9,12H,5,10-11,21H2,1-4H3

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Potential Energy
Epot(MMFF94)=52.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.48409  SlogP: 1.69517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214573  Sterimol/B1: 2.43555  Sterimol/B2: 3.04978  Sterimol/B3: 3.99809
  Sterimol/B4: 7.39564  Sterimol/L: 20.3768 
 
 Surface and Volume Properties
  Accessible surface: 661.127  Positive charged surface: 450.02  Negative charged surface: 211.107  Volume: 365.25
  Hydrophobic surface: 451.919  Hydrophilic surface: 209.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.