MMsINC Database Search


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MMsINC code: MMs02805581

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1ccc(cc1-c1nccc(c1)-c1ccc(N)cc1)-c1ccc(N)cc1

InChI:

InChI=1/C22H18N4/c23-19-5-1-15(2-6-19)17-9-11-25-21(13-17)22-14-18(10-12-26-22)16-3-7-20(24)8-4-16/h1-14H,23-24H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.819 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.5271	SlogP: 4.642	Reactive groups: 0

Topological Properties
Globularity: 2.17292e-07	Sterimol/B1: 2.10174	Sterimol/B2: 2.10234	Sterimol/B3: 3.87577
Sterimol/B4: 6.52291	Sterimol/L: 20.6416

Surface and Volume Properties
Accessible surface: 614.408	Positive charged surface: 369.724	Negative charged surface: 222.542	Volume: 339.625
Hydrophobic surface: 463.377	Hydrophilic surface: 151.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.