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ANALYTICONDISCOVERY-ZINC03838953

 MMsINC code: MMs00026305
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1N2C(C(NC(=O)CC(C)(C)C)CC2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C20H27N3O3/c1-20(2,3)12-16(24)21-14-9-10-23-17(14)18(25)22-15(19(23)26)11-13-7-5-4-6-8-13/h4-8,14-15,17H,9-12H2,1-3H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -4.08587  SlogP: 1.24937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458198  Sterimol/B1: 2.00529  Sterimol/B2: 3.96438  Sterimol/B3: 4.68368
  Sterimol/B4: 6.92638  Sterimol/L: 18.0956 
 
 Surface and Volume Properties
  Accessible surface: 629.007  Positive charged surface: 415.552  Negative charged surface: 213.455  Volume: 354.625
  Hydrophobic surface: 467.406  Hydrophilic surface: 161.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.