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MAYBRIDGE-ZINC03046066

 MMsINC code: MMs02159947
Type: Neutral
Formula: C26H25N3O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/c1ccccc1N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C26H25N3O/c30-26-23(22-11-5-6-12-24(22)27-26)18-21-10-4-7-13-25(21)29-16-14-28(15-17-29)19-20-8-2-1-3-9-20/h1-13,18H,14-17,19H2,(H,27,30)/b23-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -5.73472  SlogP: 4.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139484  Sterimol/B1: 2.72692  Sterimol/B2: 3.25649  Sterimol/B3: 7.01925
  Sterimol/B4: 7.34197  Sterimol/L: 17.0621 
 
 Surface and Volume Properties
  Accessible surface: 673.038  Positive charged surface: 434.729  Negative charged surface: 238.309  Volume: 397
  Hydrophobic surface: 577.449  Hydrophilic surface: 95.589
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02159948
MAYBRIDGE-ZINC03046066