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ENAMINE-ZINC03357342

 MMsINC code: MMs01393620
Type: Neutral
Formula: C22H24N2O2
SMILES:   o1cccc1C(N(C)C)CNC(=O)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C22H24N2O2/c1-24(2)20(21-13-8-14-26-21)16-23-22(25)19-12-7-6-11-18(19)15-17-9-4-3-5-10-17/h3-14,20H,15-16H2,1-2H3,(H,23,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -5.06475  SlogP: 3.99857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672203  Sterimol/B1: 3.58961  Sterimol/B2: 3.9642  Sterimol/B3: 4.43418
  Sterimol/B4: 6.26976  Sterimol/L: 18.3195 
 
 Surface and Volume Properties
  Accessible surface: 641.715  Positive charged surface: 415.768  Negative charged surface: 225.947  Volume: 356.625
  Hydrophobic surface: 615.455  Hydrophilic surface: 26.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01393621
ENAMINE-ZINC03357342