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PUBCHEM-ZINC06934269

 MMsINC code: MMs03907356
Type: Ionized
Formula: C18H35N4O2+
SMILES:   O=C(N1CC(N(CC1)C(=O)NC1CCCCC1)C)C([NH3+])C(CC)C
InChI:   InChI=1/C18H34N4O2/c1-4-13(2)16(19)17(23)21-10-11-22(14(3)12-21)18(24)20-15-8-6-5-7-9-15/h13-16H,4-12,19H2,1-3H3,(H,20,24)/p+1/t13-,14+,16-/m0/s1

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Potential Energy
Epot(MMFF94)=38.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.504 g/mol  logS: -2.42505  SlogP: 1.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876543  Sterimol/B1: 2.31477  Sterimol/B2: 2.76626  Sterimol/B3: 5.23706
  Sterimol/B4: 8.24063  Sterimol/L: 17.5923 
 
 Surface and Volume Properties
  Accessible surface: 626.928  Positive charged surface: 509.626  Negative charged surface: 117.302  Volume: 360
  Hydrophobic surface: 470.021  Hydrophilic surface: 156.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03907355
PUBCHEM-ZINC06934269