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ASINEX-ZINC04139854

 MMsINC code: MMs00309943
Type: Ionized
Formula: C28H33N2O+
SMILES:   OC(Cn1c2c(cc(cc2)C)c(c1-c1ccccc1)-c1ccccc1)C[NH2+]C(C)(C)C
InChI:   InChI=1/C28H32N2O/c1-20-15-16-25-24(17-20)26(21-11-7-5-8-12-21)27(22-13-9-6-10-14-22)30(25)19-23(31)18-29-28(2,3)4/h5-17,23,29,31H,18-19H2,1-4H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.585 g/mol  logS: -7.38591  SlogP: 5.27292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102212  Sterimol/B1: 2.41584  Sterimol/B2: 4.2352  Sterimol/B3: 4.51799
  Sterimol/B4: 11.9311  Sterimol/L: 16.9263 
 
 Surface and Volume Properties
  Accessible surface: 734.578  Positive charged surface: 487.893  Negative charged surface: 242.699  Volume: 448
  Hydrophobic surface: 648.685  Hydrophilic surface: 85.893
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00309942
ASINEX-ZINC04139854