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CHEMDIV-ZINC01811730

 MMsINC code: MMs00868727
Type: Tautomer
Formula: C27H28N4
SMILES:   n1nc(N2CCN(CC2)Cc2ccccc2)c2c(cccc2)c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H28N4/c1-20-12-13-23(18-21(20)2)26-24-10-6-7-11-25(24)27(29-28-26)31-16-14-30(15-17-31)19-22-8-4-3-5-9-22/h3-13,18H,14-17,19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.549 g/mol  logS: -7.39376  SlogP: 5.50224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497755  Sterimol/B1: 2.77156  Sterimol/B2: 4.08793  Sterimol/B3: 4.39585
  Sterimol/B4: 8.28112  Sterimol/L: 20.0593 
 
 Surface and Volume Properties
  Accessible surface: 721.073  Positive charged surface: 450.569  Negative charged surface: 257.01  Volume: 420.5
  Hydrophobic surface: 670.335  Hydrophilic surface: 50.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00868726
CHEMDIV-ZINC01811730