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ASINEX-ZINC04983854

 MMsINC code: MMs00421994
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(CCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1)CC
InChI:   InChI=1/C19H23N3O3/c1-2-25-13-7-12-21-19(24)17(14-16-10-6-11-20-16)22-18(23)15-8-4-3-5-9-15/h3-6,8-11,14,20H,2,7,12-13H2,1H3,(H,21,24)(H,22,23)/b17-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.31061  SlogP: 2.3284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244106  Sterimol/B1: 3.12462  Sterimol/B2: 3.46684  Sterimol/B3: 5.50051
  Sterimol/B4: 7.00274  Sterimol/L: 20.0381 
 
 Surface and Volume Properties
  Accessible surface: 656.122  Positive charged surface: 407.53  Negative charged surface: 248.592  Volume: 340.75
  Hydrophobic surface: 534.503  Hydrophilic surface: 121.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.