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PUBCHEM-ZINC05413437

 MMsINC code: MMs03261319
Type: Neutral
Formula: C23H45N3O
SMILES:   O=C1N(CCCN2C(CCCCCCCCCC1)CCCC2)CCCCN
InChI:   InChI=1/C23H45N3O/c24-17-10-12-19-26-21-13-20-25-18-11-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=111.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.633 g/mol  logS: -4.33322  SlogP: 4.7131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.390398  Sterimol/B1: 2.77408  Sterimol/B2: 5.09874  Sterimol/B3: 6.61024
  Sterimol/B4: 8.37998  Sterimol/L: 14.3806 
 
 Surface and Volume Properties
  Accessible surface: 619.582  Positive charged surface: 500.729  Negative charged surface: 118.853  Volume: 424.875
  Hydrophobic surface: 524.812  Hydrophilic surface: 94.77
 
 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: 0
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Ions/Tautomers related molecules


MMs03261320
PUBCHEM-ZINC05413437