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PUBCHEM-ZINC06042788

 MMsINC code: MMs03509426
Type: Neutral
Formula: C22H43N3O2
SMILES:   O=C(N1CCN(CC1)CCNC(=O)C(CCCC)CC)C(CCCC)CC
InChI:   InChI=1/C22H43N3O2/c1-5-9-11-19(7-3)21(26)23-13-14-24-15-17-25(18-16-24)22(27)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3,(H,23,26)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=70.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.605 g/mol  logS: -4.81998  SlogP: 3.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310883  Sterimol/B1: 2.56279  Sterimol/B2: 3.93103  Sterimol/B3: 4.27436
  Sterimol/B4: 7.26667  Sterimol/L: 24.1065 
 
 Surface and Volume Properties
  Accessible surface: 758.723  Positive charged surface: 595.09  Negative charged surface: 163.633  Volume: 424.125
  Hydrophobic surface: 613.882  Hydrophilic surface: 144.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03509427
PUBCHEM-ZINC06042788