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CHEMDIV-ZINC06877251

 MMsINC code: MMs01052459
Type: Neutral
Formula: C20H31N3O5
SMILES:   O1CCN(CC1)CC1CCN(CC1)C(=O)Nc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C20H31N3O5/c1-25-17-12-16(13-18(26-2)19(17)27-3)21-20(24)23-6-4-15(5-7-23)14-22-8-10-28-11-9-22/h12-13,15H,4-11,14H2,1-3H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=110.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.484 g/mol  logS: -2.29142  SlogP: 2.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393995  Sterimol/B1: 2.41005  Sterimol/B2: 3.17019  Sterimol/B3: 4.43014
  Sterimol/B4: 9.37902  Sterimol/L: 19.6341 
 
 Surface and Volume Properties
  Accessible surface: 684.327  Positive charged surface: 610.635  Negative charged surface: 73.6925  Volume: 381.5
  Hydrophobic surface: 620.15  Hydrophilic surface: 64.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01052460
CHEMDIV-ZINC06877251