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ASINEX-ZINC04498104

 MMsINC code: MMs00343325
Type: Neutral
Formula: C17H21N3O3
SMILES:   O(C)c1ccc(OC)cc1CNCCNC(=O)c1ccncc1
InChI:   InChI=1/C17H21N3O3/c1-22-15-3-4-16(23-2)14(11-15)12-19-9-10-20-17(21)13-5-7-18-8-6-13/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.373 g/mol  logS: -1.90847  SlogP: 1.8848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478736  Sterimol/B1: 2.46847  Sterimol/B2: 3.32887  Sterimol/B3: 4.44214
  Sterimol/B4: 8.02962  Sterimol/L: 19.3572 
 
 Surface and Volume Properties
  Accessible surface: 614.944  Positive charged surface: 478.458  Negative charged surface: 136.486  Volume: 311.375
  Hydrophobic surface: 524.066  Hydrophilic surface: 90.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00343326
ASINEX-ZINC04498104