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MMsINC code: MMs03775354

Type: Neutral
Formula: C₂₃H₁₉N₄O+

SMILES:

Oc1ccccc1-c1n[nH]c(c1-c1[n+](c2c([nH]1)cccc2)C)-c1ccccc1

InChI:

InChI=1/C23H18N4O/c1-27-18-13-7-6-12-17(18)24-23(27)20-21(15-9-3-2-4-10-15)25-26-22(20)16-11-5-8-14-19(16)28/h2-14H,1H3,(H2,24,25,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.942 kcal/mol

Physical Properties
Molecular Weight: 367.432 g/mol	logS: -7.22431	SlogP: 4.7813	Reactive groups: 0

Topological Properties
Globularity: 0.12225	Sterimol/B1: 2.36716	Sterimol/B2: 5.44837	Sterimol/B3: 5.8334
Sterimol/B4: 6.95896	Sterimol/L: 15.272

Surface and Volume Properties
Accessible surface: 600.023	Positive charged surface: 372.094	Negative charged surface: 227.929	Volume: 355.5
Hydrophobic surface: 471.443	Hydrophilic surface: 128.58

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: no related molecules available.