MMsINC Database Search


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MMsINC code: MMs02703843

Type: Neutral
Formula: C₂₂H₁₅N₃

SMILES:

n1(cccc1\C=N\c1ccc(cc1)C#N)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H15N3/c23-15-17-7-10-20(11-8-17)24-16-22-6-3-13-25(22)21-12-9-18-4-1-2-5-19(18)14-21/h1-14,16H/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6563 kcal/mol

Physical Properties
Molecular Weight: 321.383 g/mol	logS: -5.85244	SlogP: 5.25278	Reactive groups: 0

Topological Properties
Globularity: 0.0634498	Sterimol/B1: 3.08687	Sterimol/B2: 3.38166	Sterimol/B3: 3.60402
Sterimol/B4: 9.58946	Sterimol/L: 16.5271

Surface and Volume Properties
Accessible surface: 605.246	Positive charged surface: 298.368	Negative charged surface: 295.807	Volume: 325.375
Hydrophobic surface: 493.452	Hydrophilic surface: 111.794

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.