MMsINC Database Search


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MMsINC code: MMs01724789

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

Nc1c2c(ccc1)C(CN(C2)C)c1ccccc1

InChI:

InChI=1/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5088 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -2.80354	SlogP: 3.1125	Reactive groups: 0

Topological Properties
Globularity: 0.142551	Sterimol/B1: 2.24963	Sterimol/B2: 3.45601	Sterimol/B3: 4.31191
Sterimol/B4: 8.72015	Sterimol/L: 12.5913

Surface and Volume Properties
Accessible surface: 467.744	Positive charged surface: 326.492	Negative charged surface: 141.252	Volume: 252.25
Hydrophobic surface: 410.34	Hydrophilic surface: 57.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01724788
FDA-ZINC00000549