MMsINC Database Search


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MMsINC code: MMs00845915

Type: Tautomer
Formula: C₁₆H₂₀N₂

SMILES:

n1ccccc1CCN(Cc1ccc(cc1)C)C

InChI:

InChI=1/C16H20N2/c1-14-6-8-15(9-7-14)13-18(2)12-10-16-5-3-4-11-17-16/h3-9,11H,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4448 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -2.4544	SlogP: 3.33089	Reactive groups: 0

Topological Properties
Globularity: 0.0417557	Sterimol/B1: 2.49099	Sterimol/B2: 3.66908	Sterimol/B3: 3.9293
Sterimol/B4: 4.19688	Sterimol/L: 17.3461

Surface and Volume Properties
Accessible surface: 521.619	Positive charged surface: 363.305	Negative charged surface: 158.314	Volume: 265.75
Hydrophobic surface: 507.419	Hydrophilic surface: 14.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00845914
CHEMDIV-ZINC00247739