MMsINC Database Search


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MMsINC code: MMs03217798

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1ccccc1/C(=N/Nc1nc2c(cc1)cccc2)/Cc1ccccc1

InChI:

InChI=1/C22H18N4/c1-2-8-17(9-3-1)16-21(20-12-6-7-15-23-20)25-26-22-14-13-18-10-4-5-11-19(18)24-22/h1-15H,16H2,(H,24,26)/b25-21-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.176 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -4.92966	SlogP: 4.68867	Reactive groups: 0

Topological Properties
Globularity: 0.0651566	Sterimol/B1: 2.35706	Sterimol/B2: 2.86367	Sterimol/B3: 5.14102
Sterimol/B4: 8.56532	Sterimol/L: 17.0821

Surface and Volume Properties
Accessible surface: 625.695	Positive charged surface: 377.154	Negative charged surface: 242.942	Volume: 340.5
Hydrophobic surface: 576.762	Hydrophilic surface: 48.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.