MMsINC Database Search


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MMsINC code: MMs00092763

Type: Tautomer
Formula: C₁₉H₂₀N₂

SMILES:

n1c2c(c3c(cccc3)c1NC1CCCCC1)cccc2

InChI:

InChI=1/C19H20N2/c1-2-8-14(9-3-1)20-19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)21-19/h4-7,10-14H,1-3,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3142 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -5.43016	SlogP: 5.1326	Reactive groups: 0

Topological Properties
Globularity: 0.0534006	Sterimol/B1: 3.16398	Sterimol/B2: 3.2644	Sterimol/B3: 3.57954
Sterimol/B4: 8.9336	Sterimol/L: 13.7892

Surface and Volume Properties
Accessible surface: 524.938	Positive charged surface: 327.454	Negative charged surface: 180.877	Volume: 288.75
Hydrophobic surface: 502.865	Hydrophilic surface: 22.073

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:

MMs00092762
ASINEX-ZINC00209282