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CHEMDIV-ZINC04711243

 MMsINC code: MMs00943234
Type: Neutral
Formula: C22H41N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN(CC(C)C)CC(C)C)C1CCCCC1
InChI:   InChI=1/C22H41N3O2/c1-17(2)14-24(15-18(3)4)12-8-11-23-22(27)19-13-21(26)25(16-19)20-9-6-5-7-10-20/h17-20H,5-16H2,1-4H3,(H,23,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=30.3769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.589 g/mol  logS: -2.64923  SlogP: 3.2879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380961  Sterimol/B1: 2.11443  Sterimol/B2: 3.02779  Sterimol/B3: 4.34033
  Sterimol/B4: 8.7029  Sterimol/L: 21.4196 
 
 Surface and Volume Properties
  Accessible surface: 731.443  Positive charged surface: 569.105  Negative charged surface: 162.338  Volume: 414.5
  Hydrophobic surface: 589.454  Hydrophilic surface: 141.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00943235
CHEMDIV-ZINC04711243