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ASINEX-ZINC04986855

 MMsINC code: MMs00423503
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C17H23N3O3/c21-14-10-15(16(22)18-12-8-4-5-9-12)20(11-14)17(23)19-13-6-2-1-3-7-13/h1-3,6-7,12,14-15,21H,4-5,8-11H2,(H,18,22)(H,19,23)/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -2.59876  SlogP: 1.7125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732793  Sterimol/B1: 2.37354  Sterimol/B2: 3.55024  Sterimol/B3: 3.64195
  Sterimol/B4: 8.94404  Sterimol/L: 15.9371 
 
 Surface and Volume Properties
  Accessible surface: 580.986  Positive charged surface: 400.096  Negative charged surface: 180.89  Volume: 309
  Hydrophobic surface: 473.446  Hydrophilic surface: 107.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.