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MMsINC code: MMs03314835

Type: Neutral
Formula: C₁₆H₁₆ClN

SMILES:

Clc1ccccc1C(C(Nc1ccccc1)C)=C

InChI:

InChI=1/C16H16ClN/c1-12(15-10-6-7-11-16(15)17)13(2)18-14-8-4-3-5-9-14/h3-11,13,18H,1H2,2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9284 kcal/mol

Physical Properties
Molecular Weight: 257.764 g/mol	logS: -4.51656	SlogP: 4.8538	Reactive groups: 0

Topological Properties
Globularity: 0.13972	Sterimol/B1: 2.40853	Sterimol/B2: 2.51977	Sterimol/B3: 5.74474
Sterimol/B4: 6.08326	Sterimol/L: 13.865

Surface and Volume Properties
Accessible surface: 485.606	Positive charged surface: 248.593	Negative charged surface: 237.013	Volume: 263.375
Hydrophobic surface: 441.001	Hydrophilic surface: 44.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules: no related molecules available.