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ASINEX-ZINC04848012

 MMsINC code: MMs00378370
Type: Ionized
Formula: C22H33N6O2+
SMILES:   O=C1Nc2cc(ccc2C=C1C[NH+](C(C(C)C)c1nnnn1C(C)(C)C)CCO)C
InChI:   InChI=1/C22H32N6O2/c1-14(2)19(20-24-25-26-28(20)22(4,5)6)27(9-10-29)13-17-12-16-8-7-15(3)11-18(16)23-21(17)30/h7-8,11-12,14,19,29H,9-10,13H2,1-6H3,(H,23,30)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -3.52635  SlogP: 1.75352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117627  Sterimol/B1: 3.91482  Sterimol/B2: 4.88058  Sterimol/B3: 5.39797
  Sterimol/B4: 7.29931  Sterimol/L: 17.5716 
 
 Surface and Volume Properties
  Accessible surface: 662.039  Positive charged surface: 438.671  Negative charged surface: 191.121  Volume: 419.75
  Hydrophobic surface: 498.856  Hydrophilic surface: 163.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00378369
ASINEX-ZINC04848012