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ENAMINE-ZINC05938671

 MMsINC code: MMs01647736
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CC)c1ccc(cc1)CN(C(C(=O)NCc1ccccc1)C)C
InChI:   InChI=1/C20H26N2O2/c1-4-24-19-12-10-18(11-13-19)15-22(3)16(2)20(23)21-14-17-8-6-5-7-9-17/h5-13,16H,4,14-15H2,1-3H3,(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.9016  SlogP: 3.7548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044326  Sterimol/B1: 2.47166  Sterimol/B2: 3.77518  Sterimol/B3: 4.14412
  Sterimol/B4: 4.88615  Sterimol/L: 21.5217 
 
 Surface and Volume Properties
  Accessible surface: 642.605  Positive charged surface: 431.061  Negative charged surface: 211.544  Volume: 343
  Hydrophobic surface: 548.764  Hydrophilic surface: 93.841
 
 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


MMs01647737
ENAMINE-ZINC05938671