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PUBCHEM-ZINC00538494

 MMsINC code: MMs02700741
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N(N(C(=O)C1CCC(=O)C(C)(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-22(2,3)19(25)15-14-18-20(26)23(16-10-6-4-7-11-16)24(21(18)27)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.41637  SlogP: 3.993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0727733  Sterimol/B1: 2.50269  Sterimol/B2: 4.73963  Sterimol/B3: 5.05238
  Sterimol/B4: 6.6062  Sterimol/L: 16.73 
 
 Surface and Volume Properties
  Accessible surface: 625.749  Positive charged surface: 377.173  Negative charged surface: 248.575  Volume: 361.75
  Hydrophobic surface: 495.029  Hydrophilic surface: 130.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02700742
PUBCHEM-ZINC00538494