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PUBCHEM-ZINC03738470

 MMsINC code: MMs03065381
Type: Neutral
Formula: C28H30N2O2
SMILES:   O(C)c1cc(C)c(C2NCCc3c2[nH]c2c3cc(OCc3ccccc3)cc2)c(C)c1C
InChI:   InChI=1/C28H30N2O2/c1-17-14-25(31-4)18(2)19(3)26(17)28-27-22(12-13-29-28)23-15-21(10-11-24(23)30-27)32-16-20-8-6-5-7-9-20/h5-11,14-15,28-30H,12-13,16H2,1-4H3/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.49694  SlogP: 6.27773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924243  Sterimol/B1: 2.17946  Sterimol/B2: 4.75485  Sterimol/B3: 6.08846
  Sterimol/B4: 7.13465  Sterimol/L: 21.2939 
 
 Surface and Volume Properties
  Accessible surface: 736.963  Positive charged surface: 494.891  Negative charged surface: 237.696  Volume: 431
  Hydrophobic surface: 700.318  Hydrophilic surface: 36.645
 
 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


MMs03065382
PUBCHEM-ZINC03738470