MMsINC Database Search


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MMsINC code: MMs00826586

Type: Tautomer
Formula: C₂₂H₂₀N₄

SMILES:

n1n(cc(CNCc2ccccc2)c1-c1ccncc1)-c1ccccc1

InChI:

InChI=1/C22H20N4/c1-3-7-18(8-4-1)15-24-16-20-17-26(21-9-5-2-6-10-21)25-22(20)19-11-13-23-14-12-19/h1-14,17,24H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3891 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -4.18423	SlogP: 4.7569	Reactive groups: 0

Topological Properties
Globularity: 0.0745781	Sterimol/B1: 2.22478	Sterimol/B2: 3.48503	Sterimol/B3: 5.44604
Sterimol/B4: 9.29958	Sterimol/L: 16.9142

Surface and Volume Properties
Accessible surface: 622.236	Positive charged surface: 375.02	Negative charged surface: 247.216	Volume: 350.25
Hydrophobic surface: 556.526	Hydrophilic surface: 65.71

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00826585
CHEMBRIDGE-ZINC05013826