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OTAVA-ZINC01953150

 MMsINC code: MMs02572974
Type: Neutral
Formula: C19H18ClN3O
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C19H18ClN3O/c1-13-11-14(2)22-19(21-13)23-17-7-9-18(10-8-17)24-12-15-3-5-16(20)6-4-15/h3-11H,12H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.826 g/mol  logS: -5.68915  SlogP: 5.33584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029974  Sterimol/B1: 2.03717  Sterimol/B2: 3.20357  Sterimol/B3: 3.36872
  Sterimol/B4: 7.15466  Sterimol/L: 20.5374 
 
 Surface and Volume Properties
  Accessible surface: 621.992  Positive charged surface: 351.969  Negative charged surface: 270.024  Volume: 327.625
  Hydrophobic surface: 567.795  Hydrophilic surface: 54.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.