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CHEMBRIDGE-ZINC04741291

 MMsINC code: MMs00782108
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NCCCOC(C)C)c1ccccc1
InChI:   InChI=1/C20H25N3O2/c1-14(2)25-10-6-9-21-20-22-13-17-18(23-20)11-16(12-19(17)24)15-7-4-3-5-8-15/h3-5,7-8,13-14,16H,6,9-12H2,1-2H3,(H,21,22,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=36.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -3.91232  SlogP: 3.61627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309073  Sterimol/B1: 2.54517  Sterimol/B2: 3.88284  Sterimol/B3: 4.82813
  Sterimol/B4: 5.40493  Sterimol/L: 21.5873 
 
 Surface and Volume Properties
  Accessible surface: 659.541  Positive charged surface: 465.453  Negative charged surface: 194.087  Volume: 345.5
  Hydrophobic surface: 516.578  Hydrophilic surface: 142.963
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.