MMsINC Database Search


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MMsINC code: MMs00863072

Type: Tautomer
Formula: C₂₀H₂₄N₂

SMILES:

n1c2c(n(Cc3ccccc3C)c1CC(C)(C)C)cccc2

InChI:

InChI=1/C20H24N2/c1-15-9-5-6-10-16(15)14-22-18-12-8-7-11-17(18)21-19(22)13-20(2,3)4/h5-12H,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9257 kcal/mol

Physical Properties
Molecular Weight: 292.426 g/mol	logS: -5.68013	SlogP: 5.24799	Reactive groups: 0

Topological Properties
Globularity: 0.158637	Sterimol/B1: 2.84444	Sterimol/B2: 4.33688	Sterimol/B3: 5.521
Sterimol/B4: 7.07382	Sterimol/L: 12.3865

Surface and Volume Properties
Accessible surface: 531.866	Positive charged surface: 319.546	Negative charged surface: 212.32	Volume: 313.625
Hydrophobic surface: 460.508	Hydrophilic surface: 71.358

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00863071
CHEMDIV-ZINC01128479