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ASINEX-ZINC04907174

 MMsINC code: MMs00402055
Type: Ionized
Formula: C23H33N2O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH2+]C(CC(C)(C)C)(C)C
InChI:   InChI=1/C23H32N2O/c1-22(2,3)16-23(4,5)24-14-17(26)15-25-20-12-8-6-10-18(20)19-11-7-9-13-21(19)25/h6-13,17,24,26H,14-16H2,1-5H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.53 g/mol  logS: -5.68454  SlogP: 4.2  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152218  Sterimol/B1: 2.52838  Sterimol/B2: 5.49971  Sterimol/B3: 6.48019
  Sterimol/B4: 6.9238  Sterimol/L: 15.9105 
 
 Surface and Volume Properties
  Accessible surface: 649.497  Positive charged surface: 422.334  Negative charged surface: 216.084  Volume: 389.375
  Hydrophobic surface: 555.971  Hydrophilic surface: 93.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00402054
ASINEX-ZINC04907174