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CHEMBRIDGE-ZINC02850912

 MMsINC code: MMs00726909
Type: Neutral
Formula: C17H25N3O2
SMILES:   O=C(N1CCN(CC1)C)c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C17H25N3O2/c1-3-4-5-16(21)18-15-8-6-14(7-9-15)17(22)20-12-10-19(2)11-13-20/h6-9H,3-5,10-13H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -2.91341  SlogP: 2.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529212  Sterimol/B1: 2.29734  Sterimol/B2: 3.43666  Sterimol/B3: 5.29809
  Sterimol/B4: 5.32067  Sterimol/L: 19.628 
 
 Surface and Volume Properties
  Accessible surface: 598.284  Positive charged surface: 464.448  Negative charged surface: 133.836  Volume: 311.25
  Hydrophobic surface: 495.285  Hydrophilic surface: 102.999
 
 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


MMs00726910
CHEMBRIDGE-ZINC02850912