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ENAMINE-ZINC03274479

 MMsINC code: MMs01344522
Type: Tautomer
Formula: C26H26N4
SMILES:   n1c2c(n(Cc3ccc(cc3)Cn3c4c(nc3CC)cccc4)c1CC)cccc2
InChI:   InChI=1/C26H26N4/c1-3-25-27-21-9-5-7-11-23(21)29(25)17-19-13-15-20(16-14-19)18-30-24-12-8-6-10-22(24)28-26(30)4-2/h5-16H,3-4,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.522 g/mol  logS: -5.93622  SlogP: 6.14014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594492  Sterimol/B1: 2.52647  Sterimol/B2: 3.30441  Sterimol/B3: 4.15261
  Sterimol/B4: 9.64388  Sterimol/L: 16.6496 
 
 Surface and Volume Properties
  Accessible surface: 685.624  Positive charged surface: 424.088  Negative charged surface: 261.536  Volume: 409.5
  Hydrophobic surface: 576.385  Hydrophilic surface: 109.239
 
 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:


MMs01344521
ENAMINE-ZINC03274479