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PUBCHEM-ZINC04417717

 MMsINC code: MMs03120137
Type: Neutral
Formula: C23H27N3O2
SMILES:   o1c(ccc1CN(Cc1cc(ccc1)C)C(C)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C23H27N3O2/c1-17(2)26(15-19-7-4-6-18(3)12-19)16-21-9-10-22(28-21)23(27)25-14-20-8-5-11-24-13-20/h4-13,17H,14-16H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.71295  SlogP: 5.12282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750416  Sterimol/B1: 2.50024  Sterimol/B2: 4.73155  Sterimol/B3: 5.21847
  Sterimol/B4: 5.86017  Sterimol/L: 18.6562 
 
 Surface and Volume Properties
  Accessible surface: 689.24  Positive charged surface: 460.429  Negative charged surface: 228.811  Volume: 385
  Hydrophobic surface: 580.919  Hydrophilic surface: 108.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03120138
PUBCHEM-ZINC04417717