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PUBCHEM-ZINC05865690

 MMsINC code: MMs03423624
Type: Neutral
Formula: C23H32N5O2+
SMILES:   O=C1N(CCCCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)C)C)C
InChI:   InChI=1/C23H31N5O2/c1-5-6-7-8-13-26-21(29)19-20(25(4)23(26)30)24-22-27(14-17(3)15-28(19)22)18-11-9-16(2)10-12-18/h9-12,17H,5-8,13-15H2,1-4H3/p+1/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -6.11789  SlogP: 4.25712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062255  Sterimol/B1: 2.25347  Sterimol/B2: 5.49185  Sterimol/B3: 5.6534
  Sterimol/B4: 6.60202  Sterimol/L: 21.4102 
 
 Surface and Volume Properties
  Accessible surface: 733.811  Positive charged surface: 557.169  Negative charged surface: 176.642  Volume: 413.375
  Hydrophobic surface: 600.521  Hydrophilic surface: 133.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.