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PUBCHEM-ZINC05978373

 MMsINC code: MMs03473719
Type: Ionized
Formula: C19H30N3O+
SMILES:   O(CCCC)CCC[NH2+]Cc1cn[nH]c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C19H29N3O/c1-4-5-10-23-11-6-9-20-13-18-14-21-22-19(18)17-8-7-15(2)16(3)12-17/h7-8,12,14,20H,4-6,9-11,13H2,1-3H3,(H,21,22)/p+1

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Potential Energy
Epot(MMFF94)=24.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.469 g/mol  logS: -4.26866  SlogP: 3.23014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752536  Sterimol/B1: 3.39622  Sterimol/B2: 4.9404  Sterimol/B3: 5.0214
  Sterimol/B4: 7.33396  Sterimol/L: 17.8885 
 
 Surface and Volume Properties
  Accessible surface: 664.24  Positive charged surface: 514.862  Negative charged surface: 149.378  Volume: 347.75
  Hydrophobic surface: 556.256  Hydrophilic surface: 107.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03473718
PUBCHEM-ZINC05978373