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IBS-ZINC06760799

 MMsINC code: MMs01971445
Type: Neutral
Formula: C19H23N3O6
SMILES:   O1c2c(OC1)cc1N(C=C(C(=O)NC(C(=O)NCCCO)C)C(=O)c1c2)CC
InChI:   InChI=1/C19H23N3O6/c1-3-22-9-13(19(26)21-11(2)18(25)20-5-4-6-23)17(24)12-7-15-16(8-14(12)22)28-10-27-15/h7-9,11,23H,3-6,10H2,1-2H3,(H,20,25)(H,21,26)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -3.00209  SlogP: 0.3251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.031348  Sterimol/B1: 2.01424  Sterimol/B2: 2.22648  Sterimol/B3: 5.47246
  Sterimol/B4: 8.4332  Sterimol/L: 20.2378 
 
 Surface and Volume Properties
  Accessible surface: 672.517  Positive charged surface: 473.787  Negative charged surface: 198.73  Volume: 353.5
  Hydrophobic surface: 409.716  Hydrophilic surface: 262.801
 
 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.