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ENAMINE-ZINC02663898

 MMsINC code: MMs01284013
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C22H26N2O2/c1-15(2)20(24-21(25)17-10-4-3-5-11-17)22(26)23-19-14-8-12-16-9-6-7-13-18(16)19/h3-7,9-11,13,15,19-20H,8,12,14H2,1-2H3,(H,23,26)(H,24,25)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.10309  SlogP: 3.73027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108831  Sterimol/B1: 2.41845  Sterimol/B2: 3.17939  Sterimol/B3: 6.6954
  Sterimol/B4: 6.73221  Sterimol/L: 17.3867 
 
 Surface and Volume Properties
  Accessible surface: 618.473  Positive charged surface: 380.671  Negative charged surface: 237.801  Volume: 358.125
  Hydrophobic surface: 530.243  Hydrophilic surface: 88.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.