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IBS-ZINC05477561

 MMsINC code: MMs01950957
Type: Neutral
Formula: C22H29N5O4
SMILES:   O1CCN(CC1)CCCn1c2nc3c(nc2c(C(OC(COC)C)=O)c1N)cccc3
InChI:   InChI=1/C22H29N5O4/c1-15(14-29-2)31-22(28)18-19-21(25-17-7-4-3-6-16(17)24-19)27(20(18)23)9-5-8-26-10-12-30-13-11-26/h3-4,6-7,15H,5,8-14,23H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -3.82127  SlogP: 2.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122856  Sterimol/B1: 4.23515  Sterimol/B2: 4.82701  Sterimol/B3: 5.27004
  Sterimol/B4: 9.57829  Sterimol/L: 17.6632 
 
 Surface and Volume Properties
  Accessible surface: 755.536  Positive charged surface: 577.863  Negative charged surface: 177.673  Volume: 411.625
  Hydrophobic surface: 611.974  Hydrophilic surface: 143.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01950958
IBS-ZINC05477561