MMsINC Database Search


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MMsINC code: MMs00070281

Type: Tautomer
Formula: C₁₇H₁₆N₂

SMILES:

n1c2c(cccc2)c(NCc2ccccc2)cc1C

InChI:

InChI=1/C17H16N2/c1-13-11-17(15-9-5-6-10-16(15)19-13)18-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1719 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -3.85117	SlogP: 4.42172	Reactive groups: 0

Topological Properties
Globularity: 0.0675918	Sterimol/B1: 2.11699	Sterimol/B2: 3.61594	Sterimol/B3: 3.61965
Sterimol/B4: 8.86365	Sterimol/L: 14.5999

Surface and Volume Properties
Accessible surface: 506.771	Positive charged surface: 295.166	Negative charged surface: 206.013	Volume: 261
Hydrophobic surface: 479.062	Hydrophilic surface: 27.709

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00070280
ASINEX-ZINC00076993