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ENAMINE-ZINC06247551

 MMsINC code: MMs01660172
Type: Neutral
Formula: C20H19N3O4
SMILES:   O(C)c1cc(C(=O)c2cn(nc2)C(=O)c2cc(N(C)C)ccc2)c(O)cc1
InChI:   InChI=1/C20H19N3O4/c1-22(2)15-6-4-5-13(9-15)20(26)23-12-14(11-21-23)19(25)17-10-16(27-3)7-8-18(17)24/h4-12,24H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.55879  SlogP: 2.5828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386222  Sterimol/B1: 3.18483  Sterimol/B2: 3.66559  Sterimol/B3: 4.20038
  Sterimol/B4: 6.03891  Sterimol/L: 20.0725 
 
 Surface and Volume Properties
  Accessible surface: 634.64  Positive charged surface: 432.581  Negative charged surface: 202.06  Volume: 344
  Hydrophobic surface: 487.855  Hydrophilic surface: 146.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.