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PUBCHEM-ZINC04425633

 MMsINC code: MMs03121057
Type: Ionized
Formula: C21H41N4O3+
SMILES:   O=C(N1CC(N(CC1)C(=O)CCCC)C)C(NC(=O)CCCCC[NH3+])C(C)C
InChI:   InChI=1/C21H40N4O3/c1-5-6-11-19(27)25-14-13-24(15-17(25)4)21(28)20(16(2)3)23-18(26)10-8-7-9-12-22/h16-17,20H,5-15,22H2,1-4H3,(H,23,26)/p+1/t17-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.584 g/mol  logS: -2.49684  SlogP: 1.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869388  Sterimol/B1: 2.48628  Sterimol/B2: 2.69457  Sterimol/B3: 7.68134
  Sterimol/B4: 8.6697  Sterimol/L: 22.8944 
 
 Surface and Volume Properties
  Accessible surface: 771.963  Positive charged surface: 625.795  Negative charged surface: 146.168  Volume: 430.25
  Hydrophobic surface: 539.359  Hydrophilic surface: 232.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03121056
PUBCHEM-ZINC04425633