MMsINC Database Search


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MMsINC code: MMs00529916

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

n1n(-c2ccccc2)c(\N=C\c2ccc(N(C)C)cc2)cc1-c1ccccc1

InChI:

InChI=1/C24H22N4/c1-27(2)21-15-13-19(14-16-21)18-25-24-17-23(20-9-5-3-6-10-20)26-28(24)22-11-7-4-8-12-22/h3-18H,1-2H3/b25-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.063 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -6.09738	SlogP: 5.3559	Reactive groups: 0

Topological Properties
Globularity: 0.0101379	Sterimol/B1: 2.6367	Sterimol/B2: 2.91978	Sterimol/B3: 3.91354
Sterimol/B4: 9.95666	Sterimol/L: 19.0323

Surface and Volume Properties
Accessible surface: 679.602	Positive charged surface: 412.84	Negative charged surface: 266.762	Volume: 377.875
Hydrophobic surface: 649.012	Hydrophilic surface: 30.59

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