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IBS-ZINC06664244

 MMsINC code: MMs01963536
Type: Ionized
Formula: C21H24N3O3+
SMILES:   O1CC[NH+](CC1)CCOc1cc(O)c(cc1)-c1n[nH]cc1-c1ccccc1
InChI:   InChI=1/C21H23N3O3/c25-20-14-17(27-13-10-24-8-11-26-12-9-24)6-7-18(20)21-19(15-22-23-21)16-4-2-1-3-5-16/h1-7,14-15,25H,8-13H2,(H,22,23)/p+1

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Potential Energy
Epot(MMFF94)=89.6068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -4.49589  SlogP: 1.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534761  Sterimol/B1: 2.55413  Sterimol/B2: 3.38834  Sterimol/B3: 4.40832
  Sterimol/B4: 8.52599  Sterimol/L: 17.5273 
 
 Surface and Volume Properties
  Accessible surface: 648.227  Positive charged surface: 468.3  Negative charged surface: 179.927  Volume: 360.125
  Hydrophobic surface: 505.758  Hydrophilic surface: 142.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01963535
IBS-ZINC06664244