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PUBCHEM-ZINC05644738

 MMsINC code: MMs03333425
Type: Neutral
Formula: C23H26N4O3
SMILES:   O1CCN(CC1)CCc1nc(Nc2ccc(cc2)C(OCC)=O)c2c(n1)cccc2
InChI:   InChI=1/C23H26N4O3/c1-2-30-23(28)17-7-9-18(10-8-17)24-22-19-5-3-4-6-20(19)25-21(26-22)11-12-27-13-15-29-16-14-27/h3-10H,2,11-16H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.486 g/mol  logS: -4.83116  SlogP: 3.42477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859938  Sterimol/B1: 2.45401  Sterimol/B2: 5.13725  Sterimol/B3: 6.13705
  Sterimol/B4: 9.0801  Sterimol/L: 16.8939 
 
 Surface and Volume Properties
  Accessible surface: 726.241  Positive charged surface: 513.917  Negative charged surface: 207.197  Volume: 397.375
  Hydrophobic surface: 611.26  Hydrophilic surface: 114.981
 
 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


MMs03333426
PUBCHEM-ZINC05644738