MMsINC Database Search


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MMsINC code: MMs03002527

Type: Neutral
Formula: C₁₇H₁₆N₂

SMILES:

n1c2c(cccc2C)c(Nc2ccccc2)cc1C

InChI:

InChI=1/C17H16N2/c1-12-7-6-10-15-16(11-13(2)18-17(12)15)19-14-8-4-3-5-9-14/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2811 kcal/mol

Physical Properties
Molecular Weight: 248.329 g/mol	logS: -4.0676	SlogP: 4.59524	Reactive groups: 0

Topological Properties
Globularity: 0.0394043	Sterimol/B1: 2.93284	Sterimol/B2: 3.09943	Sterimol/B3: 4.66241
Sterimol/B4: 5.80594	Sterimol/L: 14.6432

Surface and Volume Properties
Accessible surface: 486.601	Positive charged surface: 289.198	Negative charged surface: 192.502	Volume: 259.75
Hydrophobic surface: 465.895	Hydrophilic surface: 20.706

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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Ions/Tautomers related molecules: no related molecules available.