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PUBCHEM-ZINC06384859

 MMsINC code: MMs03699156
Type: Neutral
Formula: C18H33N5
SMILES:   n1c(N(CC)CC)ccnc1NCCCCCN1CCCCC1
InChI:   InChI=1/C18H33N5/c1-3-23(4-2)17-11-13-20-18(21-17)19-12-7-5-8-14-22-15-9-6-10-16-22/h11,13H,3-10,12,14-16H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=-3.90539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.497 g/mol  logS: -2.83638  SlogP: 3.3909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200889  Sterimol/B1: 2.34414  Sterimol/B2: 4.05715  Sterimol/B3: 4.16441
  Sterimol/B4: 6.05353  Sterimol/L: 21.3799 
 
 Surface and Volume Properties
  Accessible surface: 669.208  Positive charged surface: 568.39  Negative charged surface: 100.818  Volume: 355.625
  Hydrophobic surface: 559.724  Hydrophilic surface: 109.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03699157
PUBCHEM-ZINC06384859