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IFLAB-ZINC04354842

 MMsINC code: MMs02046090
Type: Neutral
Formula: C22H19ClN6
SMILES:   Clc1cc(-n2ncc3c2ncnc3NCCc2c3c([nH]c2)cccc3)c(cc1)C
InChI:   InChI=1/C22H19ClN6/c1-14-6-7-16(23)10-20(14)29-22-18(12-28-29)21(26-13-27-22)24-9-8-15-11-25-19-5-3-2-4-17(15)19/h2-7,10-13,25H,8-9H2,1H3,(H,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.889 g/mol  logS: -6.17458  SlogP: 4.91319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568695  Sterimol/B1: 2.24971  Sterimol/B2: 3.61118  Sterimol/B3: 4.35683
  Sterimol/B4: 7.48722  Sterimol/L: 20.2234 
 
 Surface and Volume Properties
  Accessible surface: 682.611  Positive charged surface: 402.106  Negative charged surface: 270.509  Volume: 377.5
  Hydrophobic surface: 555.383  Hydrophilic surface: 127.228
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.