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ASINEX-ZINC04848021

 MMsINC code: MMs00378387
Type: Ionized
Formula: C23H35N6O2+
SMILES:   O=C1Nc2cc(C)c(cc2C=C1C[NH+](C(C(C)C)c1nnnn1C(C)(C)C)CCO)C
InChI:   InChI=1/C23H34N6O2/c1-14(2)20(21-25-26-27-29(21)23(5,6)7)28(8-9-30)13-18-12-17-10-15(3)16(4)11-19(17)24-22(18)31/h10-12,14,20,30H,8-9,13H2,1-7H3,(H,24,31)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.573 g/mol  logS: -4.00027  SlogP: 2.06194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101035  Sterimol/B1: 3.85377  Sterimol/B2: 3.95092  Sterimol/B3: 5.19987
  Sterimol/B4: 5.79033  Sterimol/L: 18.8897 
 
 Surface and Volume Properties
  Accessible surface: 685.227  Positive charged surface: 451.15  Negative charged surface: 204.062  Volume: 439.5
  Hydrophobic surface: 500.707  Hydrophilic surface: 184.52
 
 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:


MMs00378386
ASINEX-ZINC04848021