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IBS-ZINC05461568

 MMsINC code: MMs01950773
Type: Tautomer
Formula: C23H20ClN3
SMILES:   Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1C
InChI:   InChI=1/C23H20ClN3/c1-15-6-2-3-7-18(15)22-14-20(16-10-12-17(24)13-11-16)26-23-25-19-8-4-5-9-21(19)27(22)23/h2-13,20,22H,14H2,1H3,(H,25,26)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.887 g/mol  logS: -7.19141  SlogP: 6.33542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.310532  Sterimol/B1: 2.78396  Sterimol/B2: 3.39785  Sterimol/B3: 5.95465
  Sterimol/B4: 8.79138  Sterimol/L: 13.3416 
 
 Surface and Volume Properties
  Accessible surface: 590.357  Positive charged surface: 311.28  Negative charged surface: 279.077  Volume: 355
  Hydrophobic surface: 531.835  Hydrophilic surface: 58.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01950772
IBS-ZINC05461568