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PUBCHEM-ZINC03689799

 MMsINC code: MMs03043263
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(C)c1cccc(OC)c1-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCCN
InChI:   InChI=1/C26H28N2O2/c1-29-23-12-8-13-24(30-2)25(23)26-20(11-6-7-16-27)21-17-19(14-15-22(21)28-26)18-9-4-3-5-10-18/h3-5,8-10,12-15,17,28H,6-7,11,16,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.72703  SlogP: 5.80047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160273  Sterimol/B1: 2.25532  Sterimol/B2: 6.19796  Sterimol/B3: 7.00513
  Sterimol/B4: 8.11138  Sterimol/L: 17.7238 
 
 Surface and Volume Properties
  Accessible surface: 721.363  Positive charged surface: 494.942  Negative charged surface: 210.8  Volume: 413.5
  Hydrophobic surface: 627.056  Hydrophilic surface: 94.307
 
 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


MMs03043264
PUBCHEM-ZINC03689799