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PUBCHEM-ZINC03738937

 MMsINC code: MMs03065565
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(Cc1ccccc1)c1c(cccc1OC)C1NCCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C27H28N2O2/c1-17-14-18(2)24-20-12-13-28-25(26(20)29-22(24)15-17)21-10-7-11-23(30-3)27(21)31-16-19-8-5-4-6-9-19/h4-11,14-15,25,28-29H,12-13,16H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -6.33647  SlogP: 5.96931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.333728  Sterimol/B1: 2.34918  Sterimol/B2: 5.42166  Sterimol/B3: 8.48472
  Sterimol/B4: 8.86682  Sterimol/L: 14.7514 
 
 Surface and Volume Properties
  Accessible surface: 715.746  Positive charged surface: 475.314  Negative charged surface: 235.419  Volume: 419.625
  Hydrophobic surface: 677.464  Hydrophilic surface: 38.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03065566
PUBCHEM-ZINC03738937