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ASINEX-ZINC03999182

 MMsINC code: MMs00295378
Type: Tautomer
Formula: C23H26N2
SMILES:   n12c3C(N(CC1)C(C)c1ccccc1)CCCc3c1cc(ccc12)C
InChI:   InChI=1/C23H26N2/c1-16-11-12-21-20(15-16)19-9-6-10-22-23(19)25(21)14-13-24(22)17(2)18-7-4-3-5-8-18/h3-5,7-8,11-12,15,17,22H,6,9-10,13-14H2,1-2H3/t17-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.475 g/mol  logS: -4.89844  SlogP: 5.86129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853518  Sterimol/B1: 3.67917  Sterimol/B2: 3.88926  Sterimol/B3: 4.01464
  Sterimol/B4: 6.61408  Sterimol/L: 17.1074 
 
 Surface and Volume Properties
  Accessible surface: 583.548  Positive charged surface: 386.036  Negative charged surface: 192.199  Volume: 349.875
  Hydrophobic surface: 563.149  Hydrophilic surface: 20.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00295377
ASINEX-ZINC03999182