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PUBCHEM-ZINC05481851

 MMsINC code: MMs03282035
Type: Neutral
Formula: C20H31N7O3
SMILES:   O1CCN(CC1)CCNc1nc(nc(n1)NC(C)C)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C20H31N7O3/c1-14(2)22-19-24-18(21-7-8-27-9-11-30-12-10-27)25-20(26-19)23-16-6-5-15(28-3)13-17(16)29-4/h5-6,13-14H,7-12H2,1-4H3,(H3,21,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.514 g/mol  logS: -4.41321  SlogP: 2.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064027  Sterimol/B1: 3.04722  Sterimol/B2: 3.25354  Sterimol/B3: 4.55809
  Sterimol/B4: 9.88024  Sterimol/L: 17.8537 
 
 Surface and Volume Properties
  Accessible surface: 714.882  Positive charged surface: 597.866  Negative charged surface: 117.016  Volume: 406.75
  Hydrophobic surface: 533.128  Hydrophilic surface: 181.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs03282036
PUBCHEM-ZINC05481851