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NCID-ZINC05765476

 MMsINC code: MMs02496475
Type: Tautomer
Formula: C32H28N4
SMILES:   n1c2c(cccc2)c(N2CCC(CC2)CNc2c3c(nc4c2cccc4)cccc3)c2c1cccc2
InChI:   InChI=1/C32H28N4/c1-5-13-27-23(9-1)31(24-10-2-6-14-28(24)34-27)33-21-22-17-19-36(20-18-22)32-25-11-3-7-15-29(25)35-30-16-8-4-12-26(30)32/h1-16,22H,17-21H2,(H,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.604 g/mol  logS: -8.40224  SlogP: 7.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06177  Sterimol/B1: 2.54352  Sterimol/B2: 2.78603  Sterimol/B3: 4.62738
  Sterimol/B4: 9.40658  Sterimol/L: 19.0906 
 
 Surface and Volume Properties
  Accessible surface: 757.956  Positive charged surface: 448.724  Negative charged surface: 292.927  Volume: 467.125
  Hydrophobic surface: 684.595  Hydrophilic surface: 73.361
 
 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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Parent related molecule:


MMs02496474
NCID-ZINC05765476