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CHEMDIV-ZINC06725168

 MMsINC code: MMs01002263
Type: Neutral
Formula: C24H28N4O2
SMILES:   O(CC(=O)Nc1cc2c(nc(N3CCN(CC3)C)cc2C)cc1)c1cc(ccc1)C
InChI:   InChI=1/C24H28N4O2/c1-17-5-4-6-20(13-17)30-16-24(29)25-19-7-8-22-21(15-19)18(2)14-23(26-22)28-11-9-27(3)10-12-28/h4-8,13-15H,9-12,16H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -5.25347  SlogP: 3.62094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166601  Sterimol/B1: 2.37214  Sterimol/B2: 2.54869  Sterimol/B3: 4.41751
  Sterimol/B4: 7.56672  Sterimol/L: 23.0321 
 
 Surface and Volume Properties
  Accessible surface: 726.776  Positive charged surface: 521.675  Negative charged surface: 200.222  Volume: 405.125
  Hydrophobic surface: 644.072  Hydrophilic surface: 82.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01002264
CHEMDIV-ZINC06725168