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PUBCHEM-ZINC01854981

 MMsINC code: MMs02827840
Type: Ionized
Formula: C21H38N3O2+
SMILES:   O=C1N(CC[NH+](CC)CC)C(=O)NC1(C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C21H37N3O2/c1-3-23(4-2)15-16-24-19(25)21(22-20(24)26,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h17-18H,3-16H2,1-2H3,(H,22,26)/p+1

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Potential Energy
Epot(MMFF94)=20.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.554 g/mol  logS: -4.91115  SlogP: 2.3623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128563  Sterimol/B1: 2.05614  Sterimol/B2: 5.93266  Sterimol/B3: 6.89748
  Sterimol/B4: 7.08286  Sterimol/L: 15.2101 
 
 Surface and Volume Properties
  Accessible surface: 656.344  Positive charged surface: 509.772  Negative charged surface: 146.571  Volume: 392.875
  Hydrophobic surface: 533.912  Hydrophilic surface: 122.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02827839
PUBCHEM-ZINC01854981