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FDA-ZINC01542901

 MMsINC code: MMs01725615
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC(OC(=O)c1ccccc1)CNC(C)(C)C)c1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C23H28N2O3/c1-16-13-19-20(25-16)11-8-12-21(19)27-15-18(14-24-23(2,3)4)28-22(26)17-9-6-5-7-10-17/h5-13,18,24-25H,14-15H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.96319  SlogP: 4.46882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25015  Sterimol/B1: 2.01957  Sterimol/B2: 6.47828  Sterimol/B3: 6.9364
  Sterimol/B4: 8.56211  Sterimol/L: 15.582 
 
 Surface and Volume Properties
  Accessible surface: 695.6  Positive charged surface: 437.519  Negative charged surface: 252.517  Volume: 387
  Hydrophobic surface: 593.228  Hydrophilic surface: 102.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01725616
FDA-ZINC01542901