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ASINEX-ZINC01352579

 MMsINC code: MMs00243257
Type: Neutral
Formula: C20H23N3O2
SMILES:   O=C(Nc1ncc(NC(=O)Cc2ccccc2)cc1)C1CCCCC1
InChI:   InChI=1/C20H23N3O2/c24-19(13-15-7-3-1-4-8-15)22-17-11-12-18(21-14-17)23-20(25)16-9-5-2-6-10-16/h1,3-4,7-8,11-12,14,16H,2,5-6,9-10,13H2,(H,22,24)(H,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -4.52607  SlogP: 3.78157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037484  Sterimol/B1: 2.44181  Sterimol/B2: 3.2617  Sterimol/B3: 4.4476
  Sterimol/B4: 5.53073  Sterimol/L: 20.3844 
 
 Surface and Volume Properties
  Accessible surface: 634.167  Positive charged surface: 448.661  Negative charged surface: 185.506  Volume: 336
  Hydrophobic surface: 546.392  Hydrophilic surface: 87.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.