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VITASM-ZINC04691054

 MMsINC code: MMs03957254
Type: Neutral
Formula: C22H27NO2
SMILES:   O(C(=O)C1N(Cc2c(C1)cccc2)Cc1ccc(cc1)C(C)C)CC
InChI:   InChI=1/C22H27NO2/c1-4-25-22(24)21-13-19-7-5-6-8-20(19)15-23(21)14-17-9-11-18(12-10-17)16(2)3/h5-12,16,21H,4,13-15H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.463 g/mol  logS: -5.44784  SlogP: 4.83277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875243  Sterimol/B1: 2.50419  Sterimol/B2: 3.65464  Sterimol/B3: 3.90066
  Sterimol/B4: 11.7697  Sterimol/L: 15.9324 
 
 Surface and Volume Properties
  Accessible surface: 638.681  Positive charged surface: 429.475  Negative charged surface: 209.206  Volume: 355.375
  Hydrophobic surface: 545.463  Hydrophilic surface: 93.218
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03957255
VITASM-ZINC04691054