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ENAMINE-ZINC03454034

 MMsINC code: MMs01452760
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CCC(=O)NCC(N(C)C)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C20H26N2O2/c1-16-8-7-11-18(14-16)24-13-12-20(23)21-15-19(22(2)3)17-9-5-4-6-10-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,21,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.62946  SlogP: 3.27852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346271  Sterimol/B1: 3.67082  Sterimol/B2: 3.88092  Sterimol/B3: 4.03709
  Sterimol/B4: 5.44737  Sterimol/L: 20.3112 
 
 Surface and Volume Properties
  Accessible surface: 638.695  Positive charged surface: 441.753  Negative charged surface: 196.941  Volume: 343.125
  Hydrophobic surface: 591.425  Hydrophilic surface: 47.27
 
 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


MMs01452761
ENAMINE-ZINC03454034