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ENAMINE-ZINC02721320

 MMsINC code: MMs01286302
Type: Tautomer
Formula: C22H27N3O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(C)c1nc2c(n1CCCC)cccc2
InChI:   InChI=1/C22H27N3O3/c1-5-6-13-25-18-10-8-7-9-17(18)24-21(25)15(2)23-22(26)16-11-12-19(27-3)20(14-16)28-4/h7-12,14-15H,5-6,13H2,1-4H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.91661  SlogP: 4.7065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118749  Sterimol/B1: 2.32254  Sterimol/B2: 2.53329  Sterimol/B3: 7.16794
  Sterimol/B4: 10.204  Sterimol/L: 17.0201 
 
 Surface and Volume Properties
  Accessible surface: 701.73  Positive charged surface: 489.905  Negative charged surface: 211.825  Volume: 382.5
  Hydrophobic surface: 592.339  Hydrophilic surface: 109.391
 
 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:


MMs01286301
ENAMINE-ZINC02721320