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CHEMBLOCK-ZINC04629049

 MMsINC code: MMs00566899
Type: Neutral
Formula: C19H17N3O2
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C(NCc1c2)c1nc(ccc1)C
InChI:   InChI=1/C19H17N3O2/c1-12-4-2-5-14(21-12)19-15-6-3-7-22(15)16-9-18-17(23-11-24-18)8-13(16)10-20-19/h2-9,19-20H,10-11H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -2.49296  SlogP: 3.46392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167383  Sterimol/B1: 2.51043  Sterimol/B2: 4.33294  Sterimol/B3: 5.21517
  Sterimol/B4: 6.151  Sterimol/L: 15.528 
 
 Surface and Volume Properties
  Accessible surface: 544.285  Positive charged surface: 347.995  Negative charged surface: 196.29  Volume: 303.25
  Hydrophobic surface: 436.881  Hydrophilic surface: 107.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00566900
CHEMBLOCK-ZINC04629049