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MMsINC code: MMs01225496

Type: Neutral
Formula: C₂₀H₁₆N₃+

SMILES:

[nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1ccccc1

InChI:

InChI=1/C20H15N3/c1-2-8-14(9-3-1)19-21-16-11-5-4-10-15(16)20-22-17-12-6-7-13-18(17)23(19)20/h1-13,19,21H/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3007 kcal/mol

Physical Properties
Molecular Weight: 298.369 g/mol	logS: -5.95379	SlogP: 4.1903	Reactive groups: 0

Topological Properties
Globularity: 0.151006	Sterimol/B1: 2.14897	Sterimol/B2: 3.2138	Sterimol/B3: 4.8314
Sterimol/B4: 9.54861	Sterimol/L: 12.974

Surface and Volume Properties
Accessible surface: 529.607	Positive charged surface: 315.893	Negative charged surface: 213.715	Volume: 300.625
Hydrophobic surface: 474.986	Hydrophilic surface: 54.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01225497
ENAMINE-ZINC00144595