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IBS-ZINC02241421

 MMsINC code: MMs01813417
Type: Neutral
Formula: C26H31N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCCOC(C)C)C(=O)c2n[nH]c(c12)-c1ccccc
1O
InChI:   InChI=1/C26H31N3O6/c1-15(2)35-12-8-11-29-24(16-13-19(32-3)25(34-5)20(14-16)33-4)21-22(27-28-23(21)26(29)31)17-9-6-7-10-18(17)30/h6-7,9-10,13-15,24,30H,8,11-12H2,1-5H3,(H,27,28)/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=165.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.549 g/mol  logS: -5.08748  SlogP: 4.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25434  Sterimol/B1: 3.84903  Sterimol/B2: 6.29739  Sterimol/B3: 7.25509
  Sterimol/B4: 7.75915  Sterimol/L: 17.6572 
 
 Surface and Volume Properties
  Accessible surface: 779.345  Positive charged surface: 585.233  Negative charged surface: 194.112  Volume: 459.25
  Hydrophobic surface: 587.078  Hydrophilic surface: 192.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: no related molecules available.