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IBS-ZINC05453408

 MMsINC code: MMs01949357
Type: Neutral
Formula: C23H20N5+
SMILES:   [nH+]1c2n(C=CC=C2)c(Nc2cc(cc(c2)C)C)c1-c1c2nccnc2ccc1
InChI:   InChI=1/C23H19N5/c1-15-12-16(2)14-17(13-15)26-23-22(27-20-8-3-4-11-28(20)23)18-6-5-7-19-21(18)25-10-9-24-19/h3-14,26H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.448 g/mol  logS: -5.16513  SlogP: 4.77034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967696  Sterimol/B1: 2.18919  Sterimol/B2: 6.16148  Sterimol/B3: 6.40101
  Sterimol/B4: 6.477  Sterimol/L: 16.7216 
 
 Surface and Volume Properties
  Accessible surface: 638.923  Positive charged surface: 433.16  Negative charged surface: 205.763  Volume: 366.125
  Hydrophobic surface: 556.661  Hydrophilic surface: 82.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01949358
IBS-ZINC05453408