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IBS-ZINC06665336

 MMsINC code: MMs01964321
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1C(CN(CC1C)CCOc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1)C
InChI:   InChI=1/C23H27N3O3/c1-16-14-26(15-17(2)29-16)10-11-28-19-8-9-20(22(27)12-19)23-21(13-24-25-23)18-6-4-3-5-7-18/h3-9,12-13,16-17,27H,10-11,14-15H2,1-2H3,(H,24,25)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=126.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.1747  SlogP: 3.9373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065699  Sterimol/B1: 2.96189  Sterimol/B2: 3.52165  Sterimol/B3: 5.02788
  Sterimol/B4: 7.51995  Sterimol/L: 18.3266 
 
 Surface and Volume Properties
  Accessible surface: 685.507  Positive charged surface: 476.931  Negative charged surface: 208.576  Volume: 390.75
  Hydrophobic surface: 508.065  Hydrophilic surface: 177.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01964322
IBS-ZINC06665336