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ANALYTICONDISCOVERY-ZINC05433938

 MMsINC code: MMs00037828
Type: Neutral
Formula: C21H22N4O3
SMILES:   o1cccc1-c1nc(ncc1)NC1C2OCC(NCc3ccccc3)C2OC1
InChI:   InChI=1/C21H22N4O3/c1-2-5-14(6-3-1)11-23-16-12-27-20-17(13-28-19(16)20)25-21-22-9-8-15(24-21)18-7-4-10-26-18/h1-10,16-17,19-20,23H,11-13H2,(H,22,24,25)/t16-,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.76637  SlogP: 2.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385676  Sterimol/B1: 3.38991  Sterimol/B2: 3.56227  Sterimol/B3: 3.9989
  Sterimol/B4: 6.93994  Sterimol/L: 21.5953 
 
 Surface and Volume Properties
  Accessible surface: 678.869  Positive charged surface: 454.698  Negative charged surface: 224.171  Volume: 361
  Hydrophobic surface: 581.321  Hydrophilic surface: 97.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00037829
ANALYTICONDISCOVERY-ZINC05433938