MMsINC Database Search


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MMsINC code: MMs02218906

Type: Neutral
Formula: C₁₆H₁₈N₂

SMILES:

N(=C(/Nc1ccccc1C)\C)/c1ccccc1C

InChI:

InChI=1/C16H18N2/c1-12-8-4-6-10-15(12)17-14(3)18-16-11-7-5-9-13(16)2/h4-11H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2716 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -3.8339	SlogP: 4.46544	Reactive groups: 0

Topological Properties
Globularity: 0.122855	Sterimol/B1: 3.28939	Sterimol/B2: 3.32392	Sterimol/B3: 4.27237
Sterimol/B4: 5.69707	Sterimol/L: 14.0183

Surface and Volume Properties
Accessible surface: 481.836	Positive charged surface: 293.161	Negative charged surface: 188.675	Volume: 258
Hydrophobic surface: 467.907	Hydrophilic surface: 13.929

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.