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IBS-ZINC02252728

 MMsINC code: MMs01815677
Type: Neutral
Formula: C22H20ClN5O
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NC3CCCC3)c2N)cccc4)ccc1
InChI:   InChI=1/C22H20ClN5O/c23-13-6-5-9-15(12-13)28-20(24)18(22(29)25-14-7-1-2-8-14)19-21(28)27-17-11-4-3-10-16(17)26-19/h3-6,9-12,14H,1-2,7-8,24H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.889 g/mol  logS: -6.23875  SlogP: 4.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803495  Sterimol/B1: 2.56527  Sterimol/B2: 3.96305  Sterimol/B3: 5.14464
  Sterimol/B4: 11.461  Sterimol/L: 15.1379 
 
 Surface and Volume Properties
  Accessible surface: 675.062  Positive charged surface: 378.676  Negative charged surface: 296.387  Volume: 374.25
  Hydrophobic surface: 562.974  Hydrophilic surface: 112.088
 
 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.