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ENAMINE-ZINC04863385

 MMsINC code: MMs01558097
Type: Neutral
Formula: C27H26N4O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1cc(nc2c1cccc2)-c1ncccc1
InChI:   InChI=1/C27H26N4O/c32-27(29-21-13-16-31(17-14-21)19-20-8-2-1-3-9-20)23-18-26(25-12-6-7-15-28-25)30-24-11-5-4-10-22(23)24/h1-12,15,18,21H,13-14,16-17,19H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.532 g/mol  logS: -5.44356  SlogP: 4.9576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697017  Sterimol/B1: 2.42281  Sterimol/B2: 6.50924  Sterimol/B3: 6.83398
  Sterimol/B4: 7.27427  Sterimol/L: 18.8947 
 
 Surface and Volume Properties
  Accessible surface: 739.398  Positive charged surface: 476.719  Negative charged surface: 257.416  Volume: 422
  Hydrophobic surface: 673.558  Hydrophilic surface: 65.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01558098
ENAMINE-ZINC04863385