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PUBCHEM-ZINC01864302

 MMsINC code: MMs02828597
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(Cc1ccccc1)c1ccc(nc1)CC(NC(OC(C)(C)C)=O)C(=O)NC1CC1
InChI:   InChI=1/C23H29N3O4/c1-23(2,3)30-22(28)26-20(21(27)25-17-9-10-17)13-18-11-12-19(14-24-18)29-15-16-7-5-4-6-8-16/h4-8,11-12,14,17,20H,9-10,13,15H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.08894  SlogP: 3.64137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654995  Sterimol/B1: 3.39792  Sterimol/B2: 3.5444  Sterimol/B3: 5.16621
  Sterimol/B4: 10.3324  Sterimol/L: 19.942 
 
 Surface and Volume Properties
  Accessible surface: 770.967  Positive charged surface: 495.767  Negative charged surface: 275.201  Volume: 414.5
  Hydrophobic surface: 593.662  Hydrophilic surface: 177.305
 
 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.