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PUBCHEM-ZINC05789722

 MMsINC code: MMs03386061
Type: Neutral
Formula: C27H31N2O+
SMILES:   O(CC[n+]1c2c([nH]c1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C27H30N2O/c1-20(2)19-22-13-15-23(16-14-22)21(3)27-28-25-11-7-8-12-26(25)29(27)17-18-30-24-9-5-4-6-10-24/h4-16,20-21H,17-19H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.558 g/mol  logS: -7.37502  SlogP: 6.15107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606519  Sterimol/B1: 3.80085  Sterimol/B2: 3.95137  Sterimol/B3: 5.03681
  Sterimol/B4: 6.88805  Sterimol/L: 20.0933 
 
 Surface and Volume Properties
  Accessible surface: 733.562  Positive charged surface: 459.431  Negative charged surface: 274.131  Volume: 421.125
  Hydrophobic surface: 635.71  Hydrophilic surface: 97.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.