MMsINC Database Search


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MMsINC code: MMs03738960

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

[nH]1c2c(nc1C(Cc1ccccc1)c1[nH]c3c(n1)cccc3)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0925 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.39478	SlogP: 4.81377	Reactive groups: 0

Topological Properties
Globularity: 0.100793	Sterimol/B1: 3.14225	Sterimol/B2: 3.7073	Sterimol/B3: 4.1987
Sterimol/B4: 9.82701	Sterimol/L: 15.4152

Surface and Volume Properties
Accessible surface: 597.556	Positive charged surface: 338.497	Negative charged surface: 259.06	Volume: 334.625
Hydrophobic surface: 537.367	Hydrophilic surface: 60.189

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.