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PUBCHEM-ZINC03014438

 MMsINC code: MMs02979816
Type: Neutral
Formula: C22H29ClN6O
SMILES:   Clc1cc(Nc2nc(nc(n2)NCCC=2CCCCC=2)N2CCCC2)ccc1OC
InChI:   InChI=1/C22H29ClN6O/c1-30-19-10-9-17(15-18(19)23)25-21-26-20(24-12-11-16-7-3-2-4-8-16)27-22(28-21)29-13-5-6-14-29/h7,9-10,15H,2-6,8,11-14H2,1H3,(H2,24,25,26,27,28)

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Potential Energy
Epot(MMFF94)=46.5883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.968 g/mol  logS: -6.90401  SlogP: 5.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579132  Sterimol/B1: 2.87404  Sterimol/B2: 4.16629  Sterimol/B3: 4.75296
  Sterimol/B4: 8.41829  Sterimol/L: 17.9025 
 
 Surface and Volume Properties
  Accessible surface: 707.259  Positive charged surface: 513.078  Negative charged surface: 194.181  Volume: 411.875
  Hydrophobic surface: 584.5  Hydrophilic surface: 122.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.