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CHEMBRIDGE-ZINC04814405

 MMsINC code: MMs00790465
Type: Neutral
Formula: C16H23N3O2
SMILES:   O=C(N1CCN(CC1)CC)c1ccc(NC(=O)CC)cc1
InChI:   InChI=1/C16H23N3O2/c1-3-15(20)17-14-7-5-13(6-8-14)16(21)19-11-9-18(4-2)10-12-19/h5-8H,3-4,9-12H2,1-2H3,(H,17,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.379 g/mol  logS: -2.21018  SlogP: 1.8128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594206  Sterimol/B1: 2.17902  Sterimol/B2: 3.63615  Sterimol/B3: 5.01112
  Sterimol/B4: 5.88633  Sterimol/L: 17.3373 
 
 Surface and Volume Properties
  Accessible surface: 560.045  Positive charged surface: 411.537  Negative charged surface: 148.507  Volume: 292.875
  Hydrophobic surface: 438.224  Hydrophilic surface: 121.821
 
 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


MMs00790466
CHEMBRIDGE-ZINC04814405