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PUBCHEM-ZINC05759845

 MMsINC code: MMs03373484
Type: Neutral
Formula: C19H29NO3
SMILES:   O(C)c1cc2C3N(CC(CC(C)C)C(O)C3)CCc2cc1OC
InChI:   InChI=1/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.63823  SlogP: 3.12537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128325  Sterimol/B1: 2.21423  Sterimol/B2: 3.0303  Sterimol/B3: 6.29482
  Sterimol/B4: 6.834  Sterimol/L: 15.6715 
 
 Surface and Volume Properties
  Accessible surface: 569.406  Positive charged surface: 467.471  Negative charged surface: 101.935  Volume: 329.125
  Hydrophobic surface: 467.639  Hydrophilic surface: 101.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03373485
PUBCHEM-ZINC05759845