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MMsINC code: MMs03806280

Type: Neutral
Formula: C₂₄H₂₀N₄

SMILES:

n1nc2c(cccc2)c(NCCC(c2ccccc2)c2ccccc2)c1C#N

InChI:

InChI=1/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-14,20H,15-16H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.345 kcal/mol

Physical Properties
Molecular Weight: 364.452 g/mol	logS: -5.94015	SlogP: 5.13558	Reactive groups: 0

Topological Properties
Globularity: 0.0919824	Sterimol/B1: 2.097	Sterimol/B2: 3.49	Sterimol/B3: 4.35266
Sterimol/B4: 9.06111	Sterimol/L: 16.3713

Surface and Volume Properties
Accessible surface: 623.69	Positive charged surface: 349.869	Negative charged surface: 268.949	Volume: 366.125
Hydrophobic surface: 508.26	Hydrophilic surface: 115.43

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.