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CHEMDIV-ZINC02714140

 MMsINC code: MMs00885319
Type: Neutral
Formula: C25H20N4
SMILES:   n1cnc2n(cc(c2c1Nc1cc(ccc1)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H20N4/c1-18-9-8-12-20(15-18)28-24-23-22(19-10-4-2-5-11-19)16-29(25(23)27-17-26-24)21-13-6-3-7-14-21/h2-17H,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.463 g/mol  logS: -8.36445  SlogP: 6.13952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053954  Sterimol/B1: 2.48749  Sterimol/B2: 4.34532  Sterimol/B3: 4.87583
  Sterimol/B4: 7.50052  Sterimol/L: 18.3595 
 
 Surface and Volume Properties
  Accessible surface: 662.858  Positive charged surface: 389.346  Negative charged surface: 268.462  Volume: 379.375
  Hydrophobic surface: 605.067  Hydrophilic surface: 57.791
 
 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.