MMsINC Database Search


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MMsINC code: MMs00053247

Type: Neutral
Formula: C₂₂H₁₆N₃+

SMILES:

[n+]12n(nc(c1ccc1c2cccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N3/c1-3-10-18(11-4-1)22-21-16-15-17-9-7-8-14-20(17)24(21)25(23-22)19-12-5-2-6-13-19/h1-16H/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.359 kcal/mol

Physical Properties
Molecular Weight: 322.391 g/mol	logS: -6.60423	SlogP: 4.4312	Reactive groups: 0

Topological Properties
Globularity: 0.054552	Sterimol/B1: 3.24977	Sterimol/B2: 3.52508	Sterimol/B3: 4.6956
Sterimol/B4: 7.02006	Sterimol/L: 14.8494

Surface and Volume Properties
Accessible surface: 558.613	Positive charged surface: 301.07	Negative charged surface: 252.899	Volume: 320.25
Hydrophobic surface: 530.145	Hydrophilic surface: 28.468

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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: 1

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Ions/Tautomers related molecules: no related molecules available.