MMsINC Database Search


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MMsINC code: MMs00259291

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

n1(c2c(c3c1cccc3)cccc2)CN1CCCCC1

InChI:

InChI=1/C18H20N2/c1-6-12-19(13-7-1)14-20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-5,8-11H,1,6-7,12-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9945 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.77301	SlogP: 4.5043	Reactive groups: 0

Topological Properties
Globularity: 0.126356	Sterimol/B1: 3.06058	Sterimol/B2: 3.15539	Sterimol/B3: 4.21279
Sterimol/B4: 8.6696	Sterimol/L: 12.4892

Surface and Volume Properties
Accessible surface: 504.639	Positive charged surface: 323.87	Negative charged surface: 170.322	Volume: 279.75
Hydrophobic surface: 497.44	Hydrophilic surface: 7.199

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00259290
ASINEX-ZINC01868943