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MMsINC code: MMs01839301

Type: Tautomer
Formula: C₁₆H₁₈ClN

SMILES:

Clc1ccc(cc1)C(Cc1ccccc1)CCN

InChI:

InChI=1/C16H18ClN/c17-16-8-6-14(7-9-16)15(10-11-18)12-13-4-2-1-3-5-13/h1-9,15H,10-12,18H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3015 kcal/mol

Physical Properties
Molecular Weight: 259.78 g/mol	logS: -4.06471	SlogP: 4.01507	Reactive groups: 0

Topological Properties
Globularity: 0.182083	Sterimol/B1: 3.00129	Sterimol/B2: 3.37495	Sterimol/B3: 3.75703
Sterimol/B4: 9.30682	Sterimol/L: 12.6854

Surface and Volume Properties
Accessible surface: 496.105	Positive charged surface: 287.25	Negative charged surface: 208.856	Volume: 268.375
Hydrophobic surface: 429.293	Hydrophilic surface: 66.812

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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Parent related molecule:

MMs01839300
IBS-ZINC02347484