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ENAMINE-ZINC03414048

 MMsINC code: MMs01427815
Type: Tautomer
Formula: C22H27N3O3
SMILES:   O1CCOc2c1cc(NC(C(=O)N1CCN(CC1)Cc1ccccc1)C)cc2
InChI:   InChI=1/C22H27N3O3/c1-17(23-19-7-8-20-21(15-19)28-14-13-27-20)22(26)25-11-9-24(10-12-25)16-18-5-3-2-4-6-18/h2-8,15,17,23H,9-14,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.63936  SlogP: 2.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442084  Sterimol/B1: 1.969  Sterimol/B2: 4.24909  Sterimol/B3: 5.60874
  Sterimol/B4: 6.41378  Sterimol/L: 19.542 
 
 Surface and Volume Properties
  Accessible surface: 669.234  Positive charged surface: 480.239  Negative charged surface: 188.995  Volume: 375.5
  Hydrophobic surface: 580.688  Hydrophilic surface: 88.546
 
 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:


MMs01427814
ENAMINE-ZINC03414048