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AURORAFEINCHEMIE-ZINC02551862

 MMsINC code: MMs00454384
Type: Neutral
Formula: C20H16ClN3O
SMILES:   Clc1cc(-n2nc(c3c2-c2c4N(CCCc4ccc2)C3=O)C)ccc1
InChI:   InChI=1/C20H16ClN3O/c1-12-17-19(24(22-12)15-8-3-7-14(21)11-15)16-9-2-5-13-6-4-10-23(18(13)16)20(17)25/h2-3,5,7-9,11H,4,6,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.821 g/mol  logS: -5.58579  SlogP: 4.40749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606132  Sterimol/B1: 2.03244  Sterimol/B2: 2.99832  Sterimol/B3: 4.36878
  Sterimol/B4: 9.8579  Sterimol/L: 15.1617 
 
 Surface and Volume Properties
  Accessible surface: 555.409  Positive charged surface: 304.629  Negative charged surface: 250.78  Volume: 318
  Hydrophobic surface: 507.279  Hydrophilic surface: 48.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.