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IBS-ZINC02417744

 MMsINC code: MMs01857377
Type: Neutral
Formula: C21H19Cl2N5
SMILES:   Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2cc(ccc23)C)ccc1Cl
InChI:   InChI=1/C21H19Cl2N5/c1-13-2-4-15-18(10-13)26-20-19(15)24-12-25-21(20)28-8-6-27(7-9-28)14-3-5-16(22)17(23)11-14/h2-5,10-12,26H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.324 g/mol  logS: -6.44488  SlogP: 5.05292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318616  Sterimol/B1: 2.17853  Sterimol/B2: 3.73862  Sterimol/B3: 3.82909
  Sterimol/B4: 8.98177  Sterimol/L: 19.3769 
 
 Surface and Volume Properties
  Accessible surface: 651.733  Positive charged surface: 364.869  Negative charged surface: 281.851  Volume: 367.25
  Hydrophobic surface: 552.622  Hydrophilic surface: 99.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.