MMsINC Database Search


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MMsINC code: MMs02215247

Type: Neutral
Formula: C₁₆H₁₆N₂

SMILES:

[nH]1cc(c2c1cccc2)Cc1ccc(NC)cc1

InChI:

InChI=1/C16H16N2/c1-17-14-8-6-12(7-9-14)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)=57.6458 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -3.27417	SlogP: 3.80037	Reactive groups: 0

Topological Properties
Globularity: 0.109829	Sterimol/B1: 2.75182	Sterimol/B2: 3.18325	Sterimol/B3: 4.54311
Sterimol/B4: 6.21313	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 483.368	Positive charged surface: 316.338	Negative charged surface: 163.301	Volume: 248.875
Hydrophobic surface: 413.027	Hydrophilic surface: 70.341

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.