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COMGENEX-ZINC00252275

 MMsINC code: MMs01121016
Type: Tautomer
Formula: C20H26N2O3
SMILES:   O(C)c1cc(ccc1OC)CCN(C(=O)C(N)Cc1ccccc1)C
InChI:   InChI=1/C20H26N2O3/c1-22(20(23)17(21)13-15-7-5-4-6-8-15)12-11-16-9-10-18(24-2)19(14-16)25-3/h4-10,14,17H,11-13,21H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.10798  SlogP: 2.27464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030045  Sterimol/B1: 2.18558  Sterimol/B2: 2.58373  Sterimol/B3: 3.71062
  Sterimol/B4: 7.62609  Sterimol/L: 20.39 
 
 Surface and Volume Properties
  Accessible surface: 637.594  Positive charged surface: 461.785  Negative charged surface: 175.809  Volume: 347.75
  Hydrophobic surface: 550.368  Hydrophilic surface: 87.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01121015
COMGENEX-ZINC00252275