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PUBCHEM-ZINC05643820

 MMsINC code: MMs03333015
Type: Ionized
Formula: C19H36N3O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)C1CCCCC1)N(CC)CC
InChI:   InChI=1/C19H35N3O/c1-3-21(4-2)19(23)20-15-13-17-11-8-12-18(14-15)22(17)16-9-6-5-7-10-16/h15-18H,3-14H2,1-2H3,(H,20,23)/p+1/t15-,17+,18-

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Potential Energy
Epot(MMFF94)=10.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.517 g/mol  logS: -2.80393  SlogP: 2.3389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118048  Sterimol/B1: 2.33084  Sterimol/B2: 3.37723  Sterimol/B3: 4.26342
  Sterimol/B4: 9.1067  Sterimol/L: 14.2396 
 
 Surface and Volume Properties
  Accessible surface: 602.871  Positive charged surface: 490.9  Negative charged surface: 111.971  Volume: 355.875
  Hydrophobic surface: 534.035  Hydrophilic surface: 68.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03333014
PUBCHEM-ZINC05643820