MMsINC Database Search


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MMsINC code: MMs00855023

Type: Tautomer
Formula: C₂₁H₁₈N₄

SMILES:

n12c(nc3c1cccc3)-c1c(N(CC)C2c2cccnc2)cccc1

InChI:

InChI=1/C21H18N4/c1-2-24-18-11-5-3-9-16(18)20-23-17-10-4-6-12-19(17)25(20)21(24)15-8-7-13-22-14-15/h3-14,21H,2H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.826 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.1782	SlogP: 4.5806	Reactive groups: 0

Topological Properties
Globularity: 0.125557	Sterimol/B1: 2.51141	Sterimol/B2: 3.33143	Sterimol/B3: 5.40972
Sterimol/B4: 8.38874	Sterimol/L: 13.4737

Surface and Volume Properties
Accessible surface: 541.898	Positive charged surface: 330.43	Negative charged surface: 211.468	Volume: 318.375
Hydrophobic surface: 482.582	Hydrophilic surface: 59.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00855022
CHEMDIV-ZINC00539916