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PUBCHEM-ZINC05133619

 MMsINC code: MMs03208541
Type: Neutral
Formula: C22H40N2
SMILES:   N(CC1CCC(=CC1)CNCC1CCCCC1)CC1CCCCC1
InChI:   InChI=1/C22H40N2/c1-3-7-19(8-4-1)15-23-17-21-11-13-22(14-12-21)18-24-16-20-9-5-2-6-10-20/h11,19-20,22-24H,1-10,12-18H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=18.0242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.576 g/mol  logS: -4.17935  SlogP: 5.0527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449624  Sterimol/B1: 2.64652  Sterimol/B2: 3.69326  Sterimol/B3: 3.92069
  Sterimol/B4: 7.674  Sterimol/L: 20.5706 
 
 Surface and Volume Properties
  Accessible surface: 691.945  Positive charged surface: 586.756  Negative charged surface: 105.19  Volume: 380.125
  Hydrophobic surface: 656.109  Hydrophilic surface: 35.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03208542
PUBCHEM-ZINC05133619