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SIAL-ZINC05313977

 MMsINC code: MMs03928734
Type: Neutral
Formula: C20H21N3O5
SMILES:   O1CC(N(C(=O)\C=C\c2ncn(c2)C(OC(C)(C)C)=O)C1=O)c1ccccc1
InChI:   InChI=1/C20H21N3O5/c1-20(2,3)28-18(25)22-11-15(21-13-22)9-10-17(24)23-16(12-27-19(23)26)14-7-5-4-6-8-14/h4-11,13,16H,12H2,1-3H3/b10-9+/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=77.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.40862  SlogP: 3.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058048  Sterimol/B1: 2.86416  Sterimol/B2: 3.81116  Sterimol/B3: 5.14773
  Sterimol/B4: 6.43013  Sterimol/L: 17.7065 
 
 Surface and Volume Properties
  Accessible surface: 644.037  Positive charged surface: 402.152  Negative charged surface: 241.885  Volume: 356.375
  Hydrophobic surface: 448.02  Hydrophilic surface: 196.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.