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MMsINC code: MMs02458363

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

N(=C(\Nc1ccccc1)/c1ccccc1)/C(C)C

InChI:

InChI=1/C16H18N2/c1-13(2)17-16(14-9-5-3-6-10-14)18-15-11-7-4-8-12-15/h3-13H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9815 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -4.10406	SlogP: 3.9537	Reactive groups: 0

Topological Properties
Globularity: 0.122557	Sterimol/B1: 2.23554	Sterimol/B2: 2.39964	Sterimol/B3: 4.7378
Sterimol/B4: 7.29839	Sterimol/L: 14.102

Surface and Volume Properties
Accessible surface: 489.253	Positive charged surface: 291.519	Negative charged surface: 197.735	Volume: 259
Hydrophobic surface: 432.805	Hydrophilic surface: 56.448

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:

MMs02458362
NCID-ZINC05390441