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IBS-ZINC02309514

 MMsINC code: MMs01829115
Type: Neutral
Formula: C22H22ClN5O
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NCCCCC)c2N)cccc4)ccc1
InChI:   InChI=1/C22H22ClN5O/c1-2-3-6-12-25-22(29)18-19-21(27-17-11-5-4-10-16(17)26-19)28(20(18)24)15-9-7-8-14(23)13-15/h4-5,7-11,13H,2-3,6,12,24H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.905 g/mol  logS: -6.84225  SlogP: 4.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485488  Sterimol/B1: 3.18933  Sterimol/B2: 4.80155  Sterimol/B3: 5.71868
  Sterimol/B4: 7.98983  Sterimol/L: 19.4316 
 
 Surface and Volume Properties
  Accessible surface: 716.928  Positive charged surface: 420.308  Negative charged surface: 296.62  Volume: 382.875
  Hydrophobic surface: 569.556  Hydrophilic surface: 147.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.