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PUBCHEM-ZINC06569845

 MMsINC code: MMs03802336
Type: Neutral
Formula: C20H27N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)N(CCC)CCC)CO
InChI:   InChI=1/C20H27N3O4/c1-3-9-23(10-4-2)20(27)17(14-24)21-19(26)16-13-15(7-8-18(16)25)22-11-5-6-12-22/h5-8,11-13,17,24-25H,3-4,9-10,14H2,1-2H3,(H,21,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.25215  SlogP: 1.9222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612485  Sterimol/B1: 2.15255  Sterimol/B2: 3.09618  Sterimol/B3: 5.25293
  Sterimol/B4: 9.49578  Sterimol/L: 16.3865 
 
 Surface and Volume Properties
  Accessible surface: 670.289  Positive charged surface: 418.002  Negative charged surface: 252.287  Volume: 365
  Hydrophobic surface: 449.405  Hydrophilic surface: 220.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.