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ASINEX-ZINC04487404

 MMsINC code: MMs00341027
Type: Neutral
Formula: C18H21N3O3
SMILES:   O(CC(=O)NCCCNC(=O)c1cccnc1)c1cc(ccc1)C
InChI:   InChI=1/C18H21N3O3/c1-14-5-2-7-16(11-14)24-13-17(22)20-9-4-10-21-18(23)15-6-3-8-19-12-15/h2-3,5-8,11-12H,4,9-10,13H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.96585  SlogP: 1.70512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0047514  Sterimol/B1: 2.37891  Sterimol/B2: 2.5124  Sterimol/B3: 2.98268
  Sterimol/B4: 5.44859  Sterimol/L: 22.9474 
 
 Surface and Volume Properties
  Accessible surface: 645.101  Positive charged surface: 433.304  Negative charged surface: 211.796  Volume: 321.375
  Hydrophobic surface: 523.932  Hydrophilic surface: 121.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.