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CHEMDIV-ZINC02974793

 MMsINC code: MMs00900266
Type: Neutral
Formula: C25H22N4O2
SMILES:   o1cccc1CNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(OCC)cc1
InChI:   InChI=1/C25H22N4O2/c1-2-30-20-12-10-19(11-13-20)29-16-22(18-7-4-3-5-8-18)23-24(27-17-28-25(23)29)26-15-21-9-6-14-31-21/h3-14,16-17H,2,15H2,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.96373  SlogP: 5.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341165  Sterimol/B1: 3.05284  Sterimol/B2: 3.70494  Sterimol/B3: 5.52435
  Sterimol/B4: 6.02776  Sterimol/L: 20.8997 
 
 Surface and Volume Properties
  Accessible surface: 697.242  Positive charged surface: 437.849  Negative charged surface: 254.739  Volume: 400.125
  Hydrophobic surface: 581.851  Hydrophilic surface: 115.391
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.