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IBS-ZINC05458871

 MMsINC code: MMs01950293
Type: Tautomer
Formula: C22H18ClN3
SMILES:   Clc1cc(ccc1)C1n2c3c(nc2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18ClN3/c23-17-10-6-9-16(13-17)21-14-19(15-7-2-1-3-8-15)25-22-24-18-11-4-5-12-20(18)26(21)22/h1-13,19,21H,14H2,(H,24,25)/t19-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.86 g/mol  logS: -6.71749  SlogP: 6.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26316  Sterimol/B1: 2.35245  Sterimol/B2: 5.46336  Sterimol/B3: 5.74409
  Sterimol/B4: 6.10489  Sterimol/L: 13.7007 
 
 Surface and Volume Properties
  Accessible surface: 583.562  Positive charged surface: 300.569  Negative charged surface: 282.994  Volume: 340
  Hydrophobic surface: 526.026  Hydrophilic surface: 57.536
 
 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:


MMs01950292
IBS-ZINC05458871