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IBS-ZINC02329256

 MMsINC code: MMs01833928
Type: Neutral
Formula: C21H28N6OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCN1CCOCC1)-n1nc(cc1C)C
InChI:   InChI=1/C21H28N6OS/c1-14-13-15(2)27(25-14)21-23-19(22-7-8-26-9-11-28-12-10-26)18-16-5-3-4-6-17(16)29-20(18)24-21/h13H,3-12H2,1-2H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.562 g/mol  logS: -5.321  SlogP: 3.11668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432715  Sterimol/B1: 2.29553  Sterimol/B2: 2.82989  Sterimol/B3: 3.68939
  Sterimol/B4: 14.0704  Sterimol/L: 15.607 
 
 Surface and Volume Properties
  Accessible surface: 704.036  Positive charged surface: 529.416  Negative charged surface: 169.43  Volume: 396.625
  Hydrophobic surface: 630.568  Hydrophilic surface: 73.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01833929
IBS-ZINC02329256