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CHEMDIV-ZINC02957265

 MMsINC code: MMs00898128
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N2C(=Nc3c1cccc3)C(=CC=C2)C(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C24H24N4O2/c1-27(17-18-9-3-2-4-10-18)15-8-14-25-23(29)20-12-7-16-28-22(20)26-21-13-6-5-11-19(21)24(28)30/h2-7,9-13,16H,8,14-15,17H2,1H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -5.06241  SlogP: 3.5308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238606  Sterimol/B1: 2.3262  Sterimol/B2: 5.50747  Sterimol/B3: 5.5503
  Sterimol/B4: 5.63338  Sterimol/L: 22.5872 
 
 Surface and Volume Properties
  Accessible surface: 705.94  Positive charged surface: 450.511  Negative charged surface: 255.43  Volume: 392.5
  Hydrophobic surface: 611.38  Hydrophilic surface: 94.56
 
 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


MMs00898129
CHEMDIV-ZINC02957265