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PUBCHEM-ZINC05413439

 MMsINC code: MMs03261322
Type: Neutral
Formula: C23H45N3O
SMILES:   O=C1NCCCCNCCCN2C(CCCCCCCCCC1)CCCC2
InChI:   InChI=1/C23H45N3O/c27-23-16-8-6-4-2-1-3-5-7-14-22-15-9-12-20-26(22)21-13-18-24-17-10-11-19-25-23/h22,24H,1-21H2,(H,25,27)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=78.3692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.633 g/mol  logS: -4.51479  SlogP: 4.6316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067202  Sterimol/B1: 2.54044  Sterimol/B2: 3.06208  Sterimol/B3: 3.83968
  Sterimol/B4: 10.6465  Sterimol/L: 16.3639 
 
 Surface and Volume Properties
  Accessible surface: 692.445  Positive charged surface: 586.524  Negative charged surface: 105.922  Volume: 428.875
  Hydrophobic surface: 630.786  Hydrophilic surface: 61.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03261323
PUBCHEM-ZINC05413439