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PUBCHEM-ZINC05986335

 MMsINC code: MMs03478569
Type: Neutral
Formula: C20H19N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)NC(C(=O)Nc1cc2c(nccc2)cc1)CO
InChI:   InChI=1/C20H19N3O4/c1-27-16-6-2-4-14(11-16)19(25)23-18(12-24)20(26)22-15-7-8-17-13(10-15)5-3-9-21-17/h2-11,18,24H,12H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.96382  SlogP: 1.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397471  Sterimol/B1: 2.81364  Sterimol/B2: 4.28549  Sterimol/B3: 5.22469
  Sterimol/B4: 5.63552  Sterimol/L: 20.4408 
 
 Surface and Volume Properties
  Accessible surface: 639.073  Positive charged surface: 416.181  Negative charged surface: 217.363  Volume: 342.375
  Hydrophobic surface: 497.133  Hydrophilic surface: 141.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.