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PUBCHEM-ZINC02548578

 MMsINC code: MMs02899336
Type: Neutral
Formula: C23H28N4O2
SMILES:   O1CCN(CC1)CCc1nc(Nc2ccc(OCCC)cc2)c2c(n1)cccc2
InChI:   InChI=1/C23H28N4O2/c1-2-15-29-19-9-7-18(8-10-19)24-23-20-5-3-4-6-21(20)25-22(26-23)11-12-27-13-16-28-17-14-27/h3-10H,2,11-17H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -4.70158  SlogP: 4.03687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826206  Sterimol/B1: 2.47917  Sterimol/B2: 4.91511  Sterimol/B3: 6.48445
  Sterimol/B4: 8.67022  Sterimol/L: 17.1833 
 
 Surface and Volume Properties
  Accessible surface: 722.076  Positive charged surface: 525.744  Negative charged surface: 192.034  Volume: 396.25
  Hydrophobic surface: 638.909  Hydrophilic surface: 83.167
 
 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


MMs02899337
PUBCHEM-ZINC02548578