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IBS-ZINC02404232

 MMsINC code: MMs01852922
Type: Neutral
Formula: C22H23ClN4O
SMILES:   Clc1ccc(cc1)-c1nc(NCCN(CC)CC)c2oc3c(c2n1)cccc3
InChI:   InChI=1/C22H23ClN4O/c1-3-27(4-2)14-13-24-22-20-19(17-7-5-6-8-18(17)28-20)25-21(26-22)15-9-11-16(23)12-10-15/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.906 g/mol  logS: -7.62853  SlogP: 5.4501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390575  Sterimol/B1: 2.17903  Sterimol/B2: 4.38422  Sterimol/B3: 5.24223
  Sterimol/B4: 11.4721  Sterimol/L: 16.8688 
 
 Surface and Volume Properties
  Accessible surface: 697.034  Positive charged surface: 413.292  Negative charged surface: 272.481  Volume: 380.125
  Hydrophobic surface: 590.795  Hydrophilic surface: 106.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01852923
IBS-ZINC02404232