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CHEMDIV-ZINC02248570

 MMsINC code: MMs00872432
Type: Neutral
Formula: C23H28N4O
SMILES:   O(CCC)c1ccc(cc1)-c1nc(N2CCN(CC2)CC)c2c(n1)cccc2
InChI:   InChI=1/C23H28N4O/c1-3-17-28-19-11-9-18(10-12-19)22-24-21-8-6-5-7-20(21)23(25-22)27-15-13-26(4-2)14-16-27/h5-12H,3-4,13-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.504 g/mol  logS: -6.01205  SlogP: 4.2275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373077  Sterimol/B1: 3.50119  Sterimol/B2: 3.78422  Sterimol/B3: 4.61758
  Sterimol/B4: 10.0982  Sterimol/L: 17.6203 
 
 Surface and Volume Properties
  Accessible surface: 700.127  Positive charged surface: 496.598  Negative charged surface: 193.847  Volume: 386.875
  Hydrophobic surface: 611.179  Hydrophilic surface: 88.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00872433
CHEMDIV-ZINC02248570