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ENAMINE-ZINC04863285

 MMsINC code: MMs01558031
Type: Neutral
Formula: C20H17N5O4
SMILES:   o1c2c(nc1N\C(=N\C(=O)C(N1C(=O)c3c(cccc3)C1=O)CC)\N)cccc2
InChI:   InChI=1/C20H17N5O4/c1-2-14(25-17(27)11-7-3-4-8-12(11)18(25)28)16(26)23-19(21)24-20-22-13-9-5-6-10-15(13)29-20/h3-10,14H,2H2,1H3,(H3,21,22,23,24,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.387 g/mol  logS: -6.12118  SlogP: 2.1558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442783  Sterimol/B1: 2.17547  Sterimol/B2: 3.66663  Sterimol/B3: 4.36714
  Sterimol/B4: 8.37219  Sterimol/L: 18.9274 
 
 Surface and Volume Properties
  Accessible surface: 627.189  Positive charged surface: 367.968  Negative charged surface: 259.22  Volume: 347.25
  Hydrophobic surface: 399.383  Hydrophilic surface: 227.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.