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CHEMDIV-ZINC04881358

 MMsINC code: MMs00960363
Type: Neutral
Formula: C24H22N4O2
SMILES:   o1nc(c2CCc3c(-c12)cccc3)C(=O)Nc1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C24H22N4O2/c1-15-21(16(2)28(26-15)14-17-8-4-3-5-9-17)25-24(29)22-20-13-12-18-10-6-7-11-19(18)23(20)30-27-22/h3-11H,12-14H2,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.8064  SlogP: 4.82048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345046  Sterimol/B1: 2.12088  Sterimol/B2: 2.4455  Sterimol/B3: 4.82606
  Sterimol/B4: 7.06225  Sterimol/L: 20.9067 
 
 Surface and Volume Properties
  Accessible surface: 687.163  Positive charged surface: 416.01  Negative charged surface: 271.153  Volume: 385.75
  Hydrophobic surface: 600.273  Hydrophilic surface: 86.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.