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IBS-ZINC04794729

 MMsINC code: MMs01894061
Type: Neutral
Formula: C23H30N4O2
SMILES:   OCc1c[nH+]c(C)c([O-])c1CN1C2(C(CC3CCCCC13C#N)CCCC2)C#N
InChI:   InChI=1/C23H30N4O2/c1-16-21(29)20(17(13-28)11-26-16)12-27-22(14-24)8-4-2-6-18(22)10-19-7-3-5-9-23(19,27)15-25/h11,18-19,28-29H,2-10,12-13H2,1H3/t18-,19-,22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=165.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.75346  SlogP: 4.08889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244268  Sterimol/B1: 2.63917  Sterimol/B2: 4.95293  Sterimol/B3: 6.16048
  Sterimol/B4: 6.59281  Sterimol/L: 14.1856 
 
 Surface and Volume Properties
  Accessible surface: 582.213  Positive charged surface: 406.166  Negative charged surface: 176.047  Volume: 383.375
  Hydrophobic surface: 403.873  Hydrophilic surface: 178.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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


MMs01894062
IBS-ZINC04794729