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KEYORGANICS-ZINC04002998

 MMsINC code: MMs02115688
Type: Tautomer
Formula: C23H22ClN3
SMILES:   Clc1ncccc1-c1nc2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C23H22ClN3/c1-23(2,3)17-12-10-16(11-13-17)15-27-20-9-5-4-8-19(20)26-22(27)18-7-6-14-25-21(18)24/h4-14H,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.903 g/mol  logS: -7.95914  SlogP: 6.3639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147745  Sterimol/B1: 3.45351  Sterimol/B2: 5.54435  Sterimol/B3: 6.64043
  Sterimol/B4: 7.01637  Sterimol/L: 13.8698 
 
 Surface and Volume Properties
  Accessible surface: 621.929  Positive charged surface: 350.187  Negative charged surface: 271.742  Volume: 371.625
  Hydrophobic surface: 528.226  Hydrophilic surface: 93.703
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02115687
KEYORGANICS-ZINC04002998