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CHEMDIV-ZINC04711289

 MMsINC code: MMs00943246
Type: Neutral
Formula: C22H39N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCC(CC1)C)C1CCCCCCC1
InChI:   InChI=1/C22H39N3O2/c1-18-10-14-24(15-11-18)13-7-12-23-22(27)19-16-21(26)25(17-19)20-8-5-3-2-4-6-9-20/h18-20H,2-17H2,1H3,(H,23,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.573 g/mol  logS: -3.48754  SlogP: 3.186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286457  Sterimol/B1: 2.84369  Sterimol/B2: 3.79552  Sterimol/B3: 4.23795
  Sterimol/B4: 5.10967  Sterimol/L: 22.6463 
 
 Surface and Volume Properties
  Accessible surface: 709.177  Positive charged surface: 566.442  Negative charged surface: 142.735  Volume: 398.75
  Hydrophobic surface: 618.124  Hydrophilic surface: 91.053
 
 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


MMs00943247
CHEMDIV-ZINC04711289