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CHEMDIV-ZINC02714289

 MMsINC code: MMs00885331
Type: Neutral
Formula: C27H24N4
SMILES:   n1cnc2n(cc(c2c1NCc1ccc(cc1)C)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C27H24N4/c1-19-11-13-21(14-12-19)16-28-26-25-24(22-8-4-3-5-9-22)17-31(27(25)30-18-29-26)23-10-6-7-20(2)15-23/h3-15,17-18H,16H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.517 g/mol  logS: -8.78241  SlogP: 6.58284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557303  Sterimol/B1: 3.69546  Sterimol/B2: 3.69943  Sterimol/B3: 5.21116
  Sterimol/B4: 6.45868  Sterimol/L: 19.7799 
 
 Surface and Volume Properties
  Accessible surface: 703.22  Positive charged surface: 443.895  Negative charged surface: 253.892  Volume: 413.875
  Hydrophobic surface: 632.194  Hydrophilic surface: 71.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.