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IBS-ZINC04889365

 MMsINC code: MMs01905493
Type: Neutral
Formula: C25H31NO3
SMILES:   O1CC(Oc2ccc(cc2)\C=N\c2ccc(OCCCCCC)cc2)C(=CC1)C
InChI:   InChI=1/C25H31NO3/c1-3-4-5-6-16-28-23-13-9-22(10-14-23)26-18-21-7-11-24(12-8-21)29-25-19-27-17-15-20(25)2/h7-15,18,25H,3-6,16-17,19H2,1-2H3/b26-18+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.527 g/mol  logS: -6.29927  SlogP: 6.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197287  Sterimol/B1: 2.44507  Sterimol/B2: 3.43638  Sterimol/B3: 4.34952
  Sterimol/B4: 6.68346  Sterimol/L: 25.9639 
 
 Surface and Volume Properties
  Accessible surface: 780.667  Positive charged surface: 550.53  Negative charged surface: 230.137  Volume: 413.625
  Hydrophobic surface: 684.063  Hydrophilic surface: 96.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.