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CHEMBRIDGE-ZINC04988870

 MMsINC code: MMs00820960
Type: Neutral
Formula: C16H23N3O3
SMILES:   O(CC)C(=O)N1CCN(CC1)Cc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C16H23N3O3/c1-3-22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(7-5-14)17-13(2)20/h4-7H,3,8-12H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.378 g/mol  logS: -2.08523  SlogP: 2.1855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463172  Sterimol/B1: 1.969  Sterimol/B2: 3.18031  Sterimol/B3: 3.44198
  Sterimol/B4: 8.12776  Sterimol/L: 17.8309 
 
 Surface and Volume Properties
  Accessible surface: 587.118  Positive charged surface: 437.063  Negative charged surface: 150.055  Volume: 304
  Hydrophobic surface: 468.343  Hydrophilic surface: 118.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00820961
CHEMBRIDGE-ZINC04988870