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PUBCHEM-ZINC03689826

 MMsINC code: MMs03043279
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCCN
InChI:   InChI=1/C28H32N2O2/c1-3-31-26-16-14-22(19-27(26)32-4-2)28-23(12-8-9-17-29)24-18-21(13-15-25(24)30-28)20-10-6-5-7-11-20/h5-7,10-11,13-16,18-19,30H,3-4,8-9,12,17,29H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -7.38145  SlogP: 6.58067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989437  Sterimol/B1: 2.55003  Sterimol/B2: 6.51537  Sterimol/B3: 6.65045
  Sterimol/B4: 6.67647  Sterimol/L: 20.6164 
 
 Surface and Volume Properties
  Accessible surface: 795.123  Positive charged surface: 534.096  Negative charged surface: 245.826  Volume: 448.875
  Hydrophobic surface: 648.952  Hydrophilic surface: 146.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03043280
PUBCHEM-ZINC03689826