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ASINEX-ZINC00863229

 MMsINC code: MMs00198327
Type: Neutral
Formula: C22H31N5O6
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COC(C)C
InChI:   InChI=1/C22H31N5O6/c1-13(2)33-12-15(28)11-27-18-19(26(3)22(30)25-20(18)29)24-21(27)23-9-8-14-6-7-16(31-4)17(10-14)32-5/h6-7,10,13,15,28H,8-9,11-12H2,1-5H3,(H,23,24)(H,25,29,30)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.519 g/mol  logS: -3.71717  SlogP: 1.90677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861709  Sterimol/B1: 3.15472  Sterimol/B2: 4.38683  Sterimol/B3: 5.11819
  Sterimol/B4: 12.0513  Sterimol/L: 19.7043 
 
 Surface and Volume Properties
  Accessible surface: 799.75  Positive charged surface: 618.688  Negative charged surface: 181.062  Volume: 434
  Hydrophobic surface: 568.678  Hydrophilic surface: 231.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.