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PUBCHEM-ZINC06569844

 MMsINC code: MMs03802335
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.771 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: 0.0757666  Sterimol/B1: 2.11526  Sterimol/B2: 2.46275  Sterimol/B3: 5.75406
  Sterimol/B4: 9.47298  Sterimol/L: 16.5945 
 
 Surface and Volume Properties
  Accessible surface: 666.071  Positive charged surface: 415.387  Negative charged surface: 250.685  Volume: 366.5
  Hydrophobic surface: 450.658  Hydrophilic surface: 215.413
 
 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.