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IFLAB-ZINC02685813

MMsINC code: MMs01993285

Type: Neutral
Formula: C22H31NO3
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccc(OC)cc1C(C)(C)C
InChI:   InChI=1/C22H31NO3/c1-16(17-9-7-6-8-10-17)23-14-18(24)15-26-21-12-11-19(25-5)13-20(21)22(2,3)4/h6-13,16,18,23-24H,14-15H2,1-5H3/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=115.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.494 g/mol  logS: -4.85128  SlogP: 4.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505596  Sterimol/B1: 2.17174  Sterimol/B2: 3.55589  Sterimol/B3: 5.37961
  Sterimol/B4: 7.00468  Sterimol/L: 19.5007 
 
 Surface and Volume Properties
  Accessible surface: 675.303  Positive charged surface: 458.415  Negative charged surface: 216.887  Volume: 377.75
  Hydrophobic surface: 553.349  Hydrophilic surface: 121.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01993286
IFLAB-ZINC02685813