MMsINC Database Search


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MMsINC code: MMs00262070

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

n1c2c(n(CCCCC)c1-c1ccccc1)cccc2

InChI:

InChI=1/C18H20N2/c1-2-3-9-14-20-17-13-8-7-12-16(17)19-18(20)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8049 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -5.94367	SlogP: 5.1599	Reactive groups: 0

Topological Properties
Globularity: 0.0540757	Sterimol/B1: 2.80907	Sterimol/B2: 3.40618	Sterimol/B3: 4.03004
Sterimol/B4: 8.88478	Sterimol/L: 13.8571

Surface and Volume Properties
Accessible surface: 528.492	Positive charged surface: 329.562	Negative charged surface: 198.93	Volume: 285.5
Hydrophobic surface: 484.015	Hydrophilic surface: 44.477

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:

MMs00262069
ASINEX-ZINC02061480