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PUBCHEM-ZINC05045726

 MMsINC code: MMs03192854
Type: Neutral
Formula: C17H25N3O2
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C17H25N3O2/c21-17(19-12-16-5-3-11-22-16)14-6-9-20(10-7-14)13-15-4-1-2-8-18-15/h1-2,4,8,14,16H,3,5-7,9-13H2,(H,19,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.406 g/mol  logS: -1.32756  SlogP: 1.8552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510552  Sterimol/B1: 2.39652  Sterimol/B2: 3.50262  Sterimol/B3: 4.66328
  Sterimol/B4: 6.84887  Sterimol/L: 16.859 
 
 Surface and Volume Properties
  Accessible surface: 589.138  Positive charged surface: 465.226  Negative charged surface: 123.913  Volume: 310
  Hydrophobic surface: 527.782  Hydrophilic surface: 61.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03192855
PUBCHEM-ZINC05045726