MMsINC Database Search


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MMsINC code: MMs01724946

Type: Tautomer
Formula: C₁₉H₂₂N₂

SMILES:

n1ccccc1/C(=C/CN1CCCC1)/c1ccc(cc1)C

InChI:

InChI=1/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8795 kcal/mol

Physical Properties
Molecular Weight: 278.399 g/mol	logS: -3.46072	SlogP: 3.73481	Reactive groups: 0

Topological Properties
Globularity: 0.129979	Sterimol/B1: 2.8841	Sterimol/B2: 3.3179	Sterimol/B3: 4.31521
Sterimol/B4: 7.71979	Sterimol/L: 15.4851

Surface and Volume Properties
Accessible surface: 559.128	Positive charged surface: 394.628	Negative charged surface: 164.5	Volume: 304.5
Hydrophobic surface: 544.842	Hydrophilic surface: 14.286

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:

MMs01724945
FDA-ZINC00002227