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ASINEX-ZINC00972543

 MMsINC code: MMs00226845
Type: Neutral
Formula: C23H18N4O
SMILES:   O=C1N(C(=Nc2n(ncc12)-c1ccccc1)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H18N4O/c1-2-21-25-22-19(15-24-27(22)17-11-4-3-5-12-17)23(28)26(21)20-14-8-10-16-9-6-7-13-18(16)20/h3-15H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.424 g/mol  logS: -6.4615  SlogP: 5.1259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13289  Sterimol/B1: 2.44868  Sterimol/B2: 4.16414  Sterimol/B3: 5.11623
  Sterimol/B4: 8.12126  Sterimol/L: 16.7202 
 
 Surface and Volume Properties
  Accessible surface: 606.097  Positive charged surface: 338.529  Negative charged surface: 261.738  Volume: 352.125
  Hydrophobic surface: 538.354  Hydrophilic surface: 67.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.