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NCID-ZINC01562726

 MMsINC code: MMs02224636
Type: Neutral
Formula: C28H38N2O3
SMILES:   O(CC(O)CN1CCN(CC1)c1cc(OC)ccc1)c1c2CCCCc2c2CCCCc2c1
InChI:   InChI=1/C28H38N2O3/c1-32-24-9-6-8-22(18-24)30-15-13-29(14-16-30)19-23(31)20-33-28-17-21-7-2-3-10-25(21)26-11-4-5-12-27(26)28/h6,8-9,17-18,23,31H,2-5,7,10-16,19-20H2,1H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.623 g/mol  logS: -6.49061  SlogP: 4.01458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270343  Sterimol/B1: 2.31952  Sterimol/B2: 4.17636  Sterimol/B3: 5.03884
  Sterimol/B4: 7.26175  Sterimol/L: 23.0869 
 
 Surface and Volume Properties
  Accessible surface: 796.483  Positive charged surface: 625.29  Negative charged surface: 171.194  Volume: 460.125
  Hydrophobic surface: 731.303  Hydrophilic surface: 65.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02224637
NCID-ZINC01562726