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CHEMDIV-ZINC05014105

 MMsINC code: MMs00979190
Type: Tautomer
Formula: C25H27FN2
SMILES:   Fc1ccccc1CN1CCN(Cc2ccc(cc2)C)C1c1ccc(cc1)C
InChI:   InChI=1/C25H27FN2/c1-19-7-11-21(12-8-19)17-27-15-16-28(18-23-5-3-4-6-24(23)26)25(27)22-13-9-20(2)10-14-22/h3-14,25H,15-18H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.503 g/mol  logS: -5.96241  SlogP: 6.08744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101586  Sterimol/B1: 2.49016  Sterimol/B2: 4.41052  Sterimol/B3: 5.18264
  Sterimol/B4: 9.19391  Sterimol/L: 17.4265 
 
 Surface and Volume Properties
  Accessible surface: 669.562  Positive charged surface: 432.724  Negative charged surface: 236.838  Volume: 389.625
  Hydrophobic surface: 658.525  Hydrophilic surface: 11.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00979189
CHEMDIV-ZINC05014105