MMsINC Database Search


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MMsINC code: MMs00181547

Type: Neutral
Formula: C₂₄H₂₂N₃+

SMILES:

[nH+]1ccn(c1)\C(=N/c1ccc(cc1)C)\C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H21N3/c1-19-12-14-22(15-13-19)26-24(27-17-16-25-18-27)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,23H,1H3/p+1/b26-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.39 kcal/mol

Physical Properties
Molecular Weight: 352.461 g/mol	logS: -6.11041	SlogP: 5.02102	Reactive groups: 0

Topological Properties
Globularity: 0.270825	Sterimol/B1: 3.7102	Sterimol/B2: 5.40359	Sterimol/B3: 6.28503
Sterimol/B4: 6.35709	Sterimol/L: 14.9329

Surface and Volume Properties
Accessible surface: 637.59	Positive charged surface: 422.732	Negative charged surface: 214.858	Volume: 374.875
Hydrophobic surface: 551.391	Hydrophilic surface: 86.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00181548
ASINEX-ZINC00822416