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PUBCHEM-ZINC05157704

 MMsINC code: MMs03214100
Type: Neutral
Formula: C22H41N
SMILES:   N1C(CCC1CCCCCCCC=C)CCCCCCCC=C
InChI:   InChI=1/C22H41N/c1-3-5-7-9-11-13-15-17-21-19-20-22(23-21)18-16-14-12-10-8-6-4-2/h3-4,21-23H,1-2,5-20H2/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=18.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.577 g/mol  logS: -7.4757  SlogP: 6.9404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026091  Sterimol/B1: 2.41367  Sterimol/B2: 2.5647  Sterimol/B3: 3.50969
  Sterimol/B4: 12.1971  Sterimol/L: 20.2747 
 
 Surface and Volume Properties
  Accessible surface: 765.768  Positive charged surface: 595.621  Negative charged surface: 170.147  Volume: 393.125
  Hydrophobic surface: 655.305  Hydrophilic surface: 110.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03214101
PUBCHEM-ZINC05157704