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NANOSIN-ZINC01508772

 MMsINC code: MMs02195961
Type: Neutral
Formula: C20H19N3O3
SMILES:   O1CCOc2c1cc(cc2)-c1nc(nc(c1)-c1cc(C)c(cc1O)C)N
InChI:   InChI=1/C20H19N3O3/c1-11-7-14(17(24)8-12(11)2)16-10-15(22-20(21)23-16)13-3-4-18-19(9-13)26-6-5-25-18/h3-4,7-10,24H,5-6H2,1-2H3,(H2,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -6.23621  SlogP: 3.48644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376405  Sterimol/B1: 2.09696  Sterimol/B2: 2.47868  Sterimol/B3: 4.83076
  Sterimol/B4: 8.72564  Sterimol/L: 18.1506 
 
 Surface and Volume Properties
  Accessible surface: 611.416  Positive charged surface: 409.568  Negative charged surface: 192.903  Volume: 330.5
  Hydrophobic surface: 446.174  Hydrophilic surface: 165.242
 
 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: no related molecules available.