MMsINC Database Search


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MMsINC code: MMs01871154

Type: Tautomer
Formula: C₂₀H₁₆N₂

SMILES:

n1c2c(cccc2)c(NCc2ccccc2)c2c1cccc2

InChI:

InChI=1/C20H16N2/c1-2-8-15(9-3-1)14-21-20-16-10-4-6-12-18(16)22-19-13-7-5-11-17(19)20/h1-13H,14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.203 kcal/mol

Physical Properties
Molecular Weight: 284.362 g/mol	logS: -5.38446	SlogP: 5.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0212384	Sterimol/B1: 2.40783	Sterimol/B2: 2.97698	Sterimol/B3: 5.98659
Sterimol/B4: 6.08799	Sterimol/L: 14.2708

Surface and Volume Properties
Accessible surface: 526.313	Positive charged surface: 286.438	Negative charged surface: 230.64	Volume: 290.375
Hydrophobic surface: 480.089	Hydrophilic surface: 46.224

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01871152
IBS-ZINC03871299