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ASINEX-ZINC04850216

 MMsINC code: MMs00381363
Type: Ionized
Formula: C23H37N6O2+
SMILES:   O(C)c1cc(OC)ccc1C(N1CC[NH+](CC1)C1CCCC1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H36N6O2/c1-23(2,3)29-22(24-25-26-29)21(19-11-10-18(30-4)16-20(19)31-5)28-14-12-27(13-15-28)17-8-6-7-9-17/h10-11,16-17,21H,6-9,12-15H2,1-5H3/p+1/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=118.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.589 g/mol  logS: -2.76129  SlogP: 2.0848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169087  Sterimol/B1: 2.5543  Sterimol/B2: 4.12147  Sterimol/B3: 7.6835
  Sterimol/B4: 8.01547  Sterimol/L: 16.9146 
 
 Surface and Volume Properties
  Accessible surface: 708.224  Positive charged surface: 555.223  Negative charged surface: 121.046  Volume: 443.625
  Hydrophobic surface: 622.587  Hydrophilic surface: 85.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00381362
ASINEX-ZINC04850216