MMsINC Database Search


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MMsINC code: MMs00975466

Type: Neutral
Formula: C₂₂H₁₅N₃

SMILES:

n1n(c2c(cnc3c2cccc3)c1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H15N3/c1-3-9-16(10-4-1)21-19-15-23-20-14-8-7-13-18(20)22(19)25(24-21)17-11-5-2-6-12-17/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.937 kcal/mol

Physical Properties
Molecular Weight: 321.383 g/mol	logS: -6.36919	SlogP: 5.2407	Reactive groups: 0

Topological Properties
Globularity: 0.0437329	Sterimol/B1: 3.03639	Sterimol/B2: 3.21546	Sterimol/B3: 5.39134
Sterimol/B4: 6.83317	Sterimol/L: 14.7984

Surface and Volume Properties
Accessible surface: 557.934	Positive charged surface: 299.088	Negative charged surface: 249.701	Volume: 319
Hydrophobic surface: 522.315	Hydrophilic surface: 35.619

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: 0

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Ions/Tautomers related molecules: no related molecules available.