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PUBCHEM-ZINC04335238

MMsINC code: MMs03114719

Type: Neutral
Formula: C19H28N2O2
SMILES:   OCc1c2c(n(c1)CC(O)CN1C(CCCC1C)C)cccc2
InChI:   InChI=1/C19H28N2O2/c1-14-6-5-7-15(2)21(14)12-17(23)11-20-10-16(13-22)18-8-3-4-9-19(18)20/h3-4,8-10,14-15,17,22-23H,5-7,11-13H2,1-2H3/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.9949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.445 g/mol  logS: -2.44373  SlogP: 3.2902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087675  Sterimol/B1: 3.11251  Sterimol/B2: 3.31247  Sterimol/B3: 4.55444
  Sterimol/B4: 7.65327  Sterimol/L: 14.8786 
 
 Surface and Volume Properties
  Accessible surface: 578.755  Positive charged surface: 404.874  Negative charged surface: 168.674  Volume: 328.75
  Hydrophobic surface: 454.348  Hydrophilic surface: 124.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03114720
PUBCHEM-ZINC04335238