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MMsINC code: MMs03028857

Type: Neutral
Formula: C₁₆H₁₈ClN

SMILES:

Clc1ccc(cc1)CC(NCc1ccccc1)C

InChI:

InChI=1/C16H18ClN/c1-13(11-14-7-9-16(17)10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13,18H,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7814 kcal/mol

Physical Properties
Molecular Weight: 259.78 g/mol	logS: -4.01625	SlogP: 4.32717	Reactive groups: 0

Topological Properties
Globularity: 0.101915	Sterimol/B1: 2.09129	Sterimol/B2: 3.27087	Sterimol/B3: 3.42232
Sterimol/B4: 9.56792	Sterimol/L: 12.9987

Surface and Volume Properties
Accessible surface: 509.822	Positive charged surface: 276.249	Negative charged surface: 233.573	Volume: 268.5
Hydrophobic surface: 475.604	Hydrophilic surface: 34.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs03028858
PUBCHEM-ZINC03634357