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PUBCHEM-ZINC05141107

 MMsINC code: MMs03212770
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)C1N2CC(C(CC2C(O)c2c3c(ncc2)cccc3)C1)C=C
InChI:   InChI=1/C20H24N2O2/c1-3-13-12-22-18(10-14(13)11-19(22)24-2)20(23)16-8-9-21-17-7-5-4-6-15(16)17/h3-9,13-14,18-20,23H,1,10-12H2,2H3/t13-,14-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.00941  SlogP: 3.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237081  Sterimol/B1: 1.969  Sterimol/B2: 2.11849  Sterimol/B3: 6.39616
  Sterimol/B4: 7.54843  Sterimol/L: 14.5772 
 
 Surface and Volume Properties
  Accessible surface: 539.829  Positive charged surface: 388.343  Negative charged surface: 148.976  Volume: 320.75
  Hydrophobic surface: 448.788  Hydrophilic surface: 91.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.