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CHEMBRIDGE-ZINC00975613

 MMsINC code: MMs00649214
Type: Neutral
Formula: C24H24N4+2
SMILES:   [nH+]1c2c([nH]c1C(C(C)c1ccccc1)Cc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C24H22N4/c1-16(17-9-3-2-4-10-17)18(24-27-21-13-7-8-14-22(21)28-24)15-23-25-19-11-5-6-12-20(19)26-23/h2-14,16,18H,15H2,1H3,(H,25,26)(H,27,28)/p+2/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -5.92269  SlogP: 4.40737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113898  Sterimol/B1: 2.56027  Sterimol/B2: 2.89055  Sterimol/B3: 5.13531
  Sterimol/B4: 6.8681  Sterimol/L: 17.6442 
 
 Surface and Volume Properties
  Accessible surface: 628.341  Positive charged surface: 422.863  Negative charged surface: 205.477  Volume: 380.5
  Hydrophobic surface: 510.12  Hydrophilic surface: 118.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00649215
CHEMBRIDGE-ZINC00975613