MMsINC Database Search


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MMsINC code: MMs01747805

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)CNc1ccc(cc1)C

InChI:

InChI=1/C16H16N2/c1-12-6-8-14(9-7-12)17-10-13-11-18-16-5-3-2-4-15(13)16/h2-9,11,17-18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9402 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.71306	SlogP: 4.35482	Reactive groups: 0

Topological Properties
Globularity: 0.0627827	Sterimol/B1: 3.28318	Sterimol/B2: 3.86317	Sterimol/B3: 4.21472
Sterimol/B4: 5.05586	Sterimol/L: 15.5662

Surface and Volume Properties
Accessible surface: 493.056	Positive charged surface: 288.905	Negative charged surface: 200.454	Volume: 249.375
Hydrophobic surface: 427.375	Hydrophilic surface: 65.681

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