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IBS-ZINC02259504

 MMsINC code: MMs01817289
Type: Neutral
Formula: C25H24N3+
SMILES:   [nH+]1c2c(n(C(C)C)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C25H23N3/c1-17(2)28-24-14-8-7-13-23(24)27-25(28)26-16-22-20-11-5-3-9-18(20)15-19-10-4-6-12-21(19)22/h3-15,17H,16H2,1-2H3,(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.488 g/mol  logS: -8.25048  SlogP: 6.3167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187867  Sterimol/B1: 2.58477  Sterimol/B2: 4.87897  Sterimol/B3: 7.43161
  Sterimol/B4: 7.45476  Sterimol/L: 15.907 
 
 Surface and Volume Properties
  Accessible surface: 645.899  Positive charged surface: 376.657  Negative charged surface: 249.99  Volume: 381.125
  Hydrophobic surface: 574.038  Hydrophilic surface: 71.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs01817290
IBS-ZINC02259504