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CHEMDIV-ZINC04176586

 MMsINC code: MMs00930846
Type: Neutral
Formula: C23H21N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C1c1cccnc1)cccc2OCC
InChI:   InChI=1/C23H21N3O2/c1-2-27-21-12-6-11-18-20-14-19(16-8-4-3-5-9-16)25-26(20)23(28-22(18)21)17-10-7-13-24-15-17/h3-13,15,20,23H,2,14H2,1H3/t20-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -4.32339  SlogP: 4.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083484  Sterimol/B1: 2.26043  Sterimol/B2: 5.47767  Sterimol/B3: 6.22687
  Sterimol/B4: 7.15789  Sterimol/L: 17.4421 
 
 Surface and Volume Properties
  Accessible surface: 639.999  Positive charged surface: 421.403  Negative charged surface: 218.596  Volume: 360.75
  Hydrophobic surface: 580.594  Hydrophilic surface: 59.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.