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ASINEX-ZINC04487385

 MMsINC code: MMs00341008
Type: Neutral
Formula: C18H21N3O3
SMILES:   O(CCC)c1cc(ccc1)C(=O)NCCNC(=O)c1ccncc1
InChI:   InChI=1/C18H21N3O3/c1-2-12-24-16-5-3-4-15(13-16)18(23)21-11-10-20-17(22)14-6-8-19-9-7-14/h3-9,13H,2,10-12H2,1H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.7927  SlogP: 2.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00495596  Sterimol/B1: 2.3759  Sterimol/B2: 2.37644  Sterimol/B3: 3.95849
  Sterimol/B4: 5.06152  Sterimol/L: 22.9636 
 
 Surface and Volume Properties
  Accessible surface: 640.106  Positive charged surface: 437.203  Negative charged surface: 202.903  Volume: 325.75
  Hydrophobic surface: 506.412  Hydrophilic surface: 133.694
 
 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.