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ENAMINE-ZINC05271570

 MMsINC code: MMs01606830
Type: Neutral
Formula: C20H19N3O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1nc2n(c1)C=CC(=C2)C)C
InChI:   InChI=1/C20H19N3O5/c1-12-5-6-23-10-15(22-18(23)7-12)20(25)28-13(2)19(24)21-9-14-3-4-16-17(8-14)27-11-26-16/h3-8,10,13H,9,11H2,1-2H3,(H,21,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.70355  SlogP: 2.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326443  Sterimol/B1: 2.33171  Sterimol/B2: 3.7488  Sterimol/B3: 4.46459
  Sterimol/B4: 6.20119  Sterimol/L: 22.4292 
 
 Surface and Volume Properties
  Accessible surface: 674.513  Positive charged surface: 409.468  Negative charged surface: 265.044  Volume: 348.875
  Hydrophobic surface: 479.409  Hydrophilic surface: 195.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.