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CHEMDIV-ZINC04739206

 MMsINC code: MMs00946392
Type: Tautomer
Formula: C25H22N4
SMILES:   n12N=C(c3c(-c1nc1c2cc(N2CCCCC2)cc1)cccc3)c1ccccc1
InChI:   InChI=1/C25H22N4/c1-3-9-18(10-4-1)24-20-11-5-6-12-21(20)25-26-22-14-13-19(17-23(22)29(25)27-24)28-15-7-2-8-16-28/h1,3-6,9-14,17H,2,7-8,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.479 g/mol  logS: -7.49415  SlogP: 5.3077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259468  Sterimol/B1: 2.41651  Sterimol/B2: 2.97011  Sterimol/B3: 3.32219
  Sterimol/B4: 9.82172  Sterimol/L: 17.0756 
 
 Surface and Volume Properties
  Accessible surface: 652.082  Positive charged surface: 408.672  Negative charged surface: 243.41  Volume: 376
  Hydrophobic surface: 605.767  Hydrophilic surface: 46.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00946391
CHEMDIV-ZINC04739206