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MMsINC code: MMs01074339

Type: Tautomer
Formula: C₁₆H₁₈N₂

SMILES:

n1ccc(cc1)C(NCc1ccccc1)CC=C

InChI:

InChI=1/C16H18N2/c1-2-6-16(15-9-11-17-12-10-15)18-13-14-7-4-3-5-8-14/h2-5,7-12,16,18H,1,6,13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9742 kcal/mol

Physical Properties
Molecular Weight: 238.334 g/mol	logS: -2.32674	SlogP: 3.8505	Reactive groups: 0

Topological Properties
Globularity: 0.120425	Sterimol/B1: 2.097	Sterimol/B2: 3.50563	Sterimol/B3: 3.85129
Sterimol/B4: 6.93096	Sterimol/L: 13.9886

Surface and Volume Properties
Accessible surface: 500.817	Positive charged surface: 330.94	Negative charged surface: 169.878	Volume: 262
Hydrophobic surface: 433.01	Hydrophilic surface: 67.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01074338
CHEMSTAR-ZINC00274824