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MMsINC code: MMs03028855

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4235 kcal/mol

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

Topological Properties
Globularity: 0.100012	Sterimol/B1: 2.08856	Sterimol/B2: 3.2984	Sterimol/B3: 3.38396
Sterimol/B4: 9.58587	Sterimol/L: 12.9764

Surface and Volume Properties
Accessible surface: 511.968	Positive charged surface: 271.169	Negative charged surface: 240.799	Volume: 267.25
Hydrophobic surface: 482.368	Hydrophilic surface: 29.6

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

MMs03028856
PUBCHEM-ZINC03634354