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IBS-ZINC06760530

 MMsINC code: MMs01971102
Type: Neutral
Formula: C20H25N3O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(C(C)C)C(=O)NCCO)C(=O)c1c2)CC
InChI:   InChI=1/C20H25N3O6/c1-4-23-9-13(19(26)22-17(11(2)3)20(27)21-5-6-24)18(25)12-7-15-16(8-14(12)23)29-10-28-15/h7-9,11,17,24H,4-6,10H2,1-3H3,(H,21,27)(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.435 g/mol  logS: -3.20386  SlogP: 0.5711  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0725723  Sterimol/B1: 2.06911  Sterimol/B2: 2.29594  Sterimol/B3: 6.57317
  Sterimol/B4: 8.09031  Sterimol/L: 18.9168 
 
 Surface and Volume Properties
  Accessible surface: 670.939  Positive charged surface: 477.941  Negative charged surface: 192.998  Volume: 370
  Hydrophobic surface: 413.532  Hydrophilic surface: 257.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.