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PUBCHEM-ZINC05596560

 MMsINC code: MMs03318454
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)NCCC
InChI:   InChI=1/C23H31N3O4/c1-5-13-24-21(27)20(26-22(28)30-23(2,3)4)14-18-11-12-19(15-25-18)29-16-17-9-7-6-8-10-17/h6-12,15,20H,5,13-14,16H2,1-4H3,(H,24,27)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -4.06554  SlogP: 3.88897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588998  Sterimol/B1: 2.43669  Sterimol/B2: 2.49554  Sterimol/B3: 5.54227
  Sterimol/B4: 11.3443  Sterimol/L: 20.8639 
 
 Surface and Volume Properties
  Accessible surface: 775.542  Positive charged surface: 522.371  Negative charged surface: 253.17  Volume: 417.875
  Hydrophobic surface: 621.786  Hydrophilic surface: 153.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.