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PUBCHEM-ZINC06411719

 MMsINC code: MMs03714903
Type: Neutral
Formula: C18H42N4
SMILES:   N(CC(CC)C)CCCNCCCCCCCNCCCN
InChI:   InChI=1/C18H42N4/c1-3-18(2)17-22-16-10-15-21-13-8-6-4-5-7-12-20-14-9-11-19/h18,20-22H,3-17,19H2,1-2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=-7.13179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.562 g/mol  logS: -1.55453  SlogP: 2.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096545  Sterimol/B1: 2.49938  Sterimol/B2: 3.20609  Sterimol/B3: 3.2476
  Sterimol/B4: 3.81444  Sterimol/L: 29.1719 
 
 Surface and Volume Properties
  Accessible surface: 766.335  Positive charged surface: 666.562  Negative charged surface: 99.7738  Volume: 375
  Hydrophobic surface: 607.854  Hydrophilic surface: 158.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules


MMs03714904
PUBCHEM-ZINC06411719