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PUBCHEM-ZINC06008172

 MMsINC code: MMs03486578
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C)c1cc(ccc1O)\C=N\N=C/1\CCC2C3C(CCC\12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C26H30N2O3/c1-26-12-11-20-19-7-5-18(29)14-17(19)4-6-21(20)22(26)8-10-25(26)28-27-15-16-3-9-23(30)24(13-16)31-2/h3,5,7,9,13-15,20-22,29-30H,4,6,8,10-12H2,1-2H3/b27-15+,28-25-/t20-,21-,22+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.90292  SlogP: 5.43757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121819  Sterimol/B1: 2.35317  Sterimol/B2: 3.26447  Sterimol/B3: 5.14417
  Sterimol/B4: 10.5056  Sterimol/L: 17.2165 
 
 Surface and Volume Properties
  Accessible surface: 690.537  Positive charged surface: 486.817  Negative charged surface: 203.721  Volume: 413.25
  Hydrophobic surface: 531.66  Hydrophilic surface: 158.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.