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PUBCHEM-ZINC05413441

 MMsINC code: MMs03261326
Type: Neutral
Formula: C23H45N3O
SMILES:   O=C1NCCCNCCCCN2C(CCCCCCCCCC1)CCCC2
InChI:   InChI=1/C23H45N3O/c27-23-16-8-6-4-2-1-3-5-7-14-22-15-9-11-20-26(22)21-12-10-17-24-18-13-19-25-23/h22,24H,1-21H2,(H,25,27)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5962 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: 0.0570312  Sterimol/B1: 2.4846  Sterimol/B2: 3.28504  Sterimol/B3: 3.56423
  Sterimol/B4: 10.2492  Sterimol/L: 16.8828 
 
 Surface and Volume Properties
  Accessible surface: 700.038  Positive charged surface: 595.215  Negative charged surface: 104.823  Volume: 430.5
  Hydrophobic surface: 634.054  Hydrophilic surface: 65.984
 
 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


MMs03261327
PUBCHEM-ZINC05413441