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ASINEX-ZINC04902352

 MMsINC code: MMs00399343
Type: Neutral
Formula: C17H25N3O3
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C17H25N3O3/c1-11(2)9-15(19-12(3)21)17(23)20-14(16(18)22)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H2,18,22)(H,19,21)(H,20,23)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -3.61039  SlogP: 0.74997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273449  Sterimol/B1: 2.44473  Sterimol/B2: 5.61378  Sterimol/B3: 5.84884
  Sterimol/B4: 7.69094  Sterimol/L: 13.9005 
 
 Surface and Volume Properties
  Accessible surface: 595.693  Positive charged surface: 377.321  Negative charged surface: 218.373  Volume: 321.25
  Hydrophobic surface: 411.047  Hydrophilic surface: 184.646
 
 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.