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PUBCHEM-ZINC03631819

 MMsINC code: MMs03027844
Type: Neutral
Formula: C26H28N2O3
SMILES:   O(C)c1ccc(N2CCN(CC2)C2(C(O)c3c(cccc3)C2O)c2ccccc2)cc1
InChI:   InChI=1/C26H28N2O3/c1-31-21-13-11-20(12-14-21)27-15-17-28(18-16-27)26(19-7-3-2-4-8-19)24(29)22-9-5-6-10-23(22)25(26)30/h2-14,24-25,29-30H,15-18H2,1H3/t24-,25+,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.66252  SlogP: 3.9958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731822  Sterimol/B1: 3.67314  Sterimol/B2: 4.17944  Sterimol/B3: 6.27291
  Sterimol/B4: 7.28294  Sterimol/L: 17.7052 
 
 Surface and Volume Properties
  Accessible surface: 668.765  Positive charged surface: 462.328  Negative charged surface: 206.437  Volume: 406.875
  Hydrophobic surface: 584.677  Hydrophilic surface: 84.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.