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PUBCHEM-ZINC05599909

 MMsINC code: MMs03320026
Type: Neutral
Formula: C24H29NO3
SMILES:   O(c1cc(OC)c(O)cc1)c1cc2C34C(C(N(CC3)C)Cc2cc1)CCCC4
InChI:   InChI=1/C24H29NO3/c1-25-12-11-24-10-4-3-5-19(24)21(25)13-16-6-7-17(14-20(16)24)28-18-8-9-22(26)23(15-18)27-2/h6-9,14-15,19,21,26H,3-5,10-13H2,1-2H3/t19-,21+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.5 g/mol  logS: -5.04514  SlogP: 4.88127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130074  Sterimol/B1: 2.33832  Sterimol/B2: 3.28739  Sterimol/B3: 4.96078
  Sterimol/B4: 8.65205  Sterimol/L: 15.3036 
 
 Surface and Volume Properties
  Accessible surface: 628.686  Positive charged surface: 489.846  Negative charged surface: 138.839  Volume: 373.5
  Hydrophobic surface: 568.143  Hydrophilic surface: 60.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules


MMs03320027
PUBCHEM-ZINC05599909