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ASINEX-ZINC04848454

 MMsINC code: MMs00378840
Type: Neutral
Formula: C24H24N4O2
SMILES:   O1c2cc(ccc2OC1)CNc1n2C=C(C=Cc2nc1-c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C24H24N4O2/c1-16-4-11-22-26-23(18-6-8-19(9-7-18)27(2)3)24(28(22)14-16)25-13-17-5-10-20-21(12-17)30-15-29-20/h4-12,14,25H,13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=205.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.78598  SlogP: 5.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594264  Sterimol/B1: 3.56034  Sterimol/B2: 3.77947  Sterimol/B3: 4.02088
  Sterimol/B4: 11.8474  Sterimol/L: 16.1361 
 
 Surface and Volume Properties
  Accessible surface: 697.434  Positive charged surface: 471.626  Negative charged surface: 225.808  Volume: 392.375
  Hydrophobic surface: 618.168  Hydrophilic surface: 79.266
 
 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.