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ENAMINE-ZINC03277871

 MMsINC code: MMs01346243
Type: Neutral
Formula: C20H22N2O2
SMILES:   O=C(C)c1cc(NC(=O)C(N2CCc3c(C2)cccc3)C)ccc1
InChI:   InChI=1/C20H22N2O2/c1-14(22-11-10-16-6-3-4-7-18(16)13-22)20(24)21-19-9-5-8-17(12-19)15(2)23/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -4.07611  SlogP: 3.54087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507137  Sterimol/B1: 2.2663  Sterimol/B2: 2.96151  Sterimol/B3: 4.145
  Sterimol/B4: 7.90233  Sterimol/L: 17.0105 
 
 Surface and Volume Properties
  Accessible surface: 586.186  Positive charged surface: 361.381  Negative charged surface: 224.805  Volume: 323.75
  Hydrophobic surface: 492.519  Hydrophilic surface: 93.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01346244
ENAMINE-ZINC03277871