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MMsINC code: MMs03029544

Type: Neutral
Formula: C₁₆H₁₈ClN

SMILES:

Clc1ccc(cc1)CNC(Cc1ccccc1)C

InChI:

InChI=1/C16H18ClN/c1-13(11-14-5-3-2-4-6-14)18-12-15-7-9-16(17)10-8-15/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)=46.901 kcal/mol

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

Topological Properties
Globularity: 0.100742	Sterimol/B1: 2.058	Sterimol/B2: 3.30492	Sterimol/B3: 3.38101
Sterimol/B4: 8.50361	Sterimol/L: 14.0256

Surface and Volume Properties
Accessible surface: 509.769	Positive charged surface: 279.584	Negative charged surface: 230.184	Volume: 269
Hydrophobic surface: 475.951	Hydrophilic surface: 33.818

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

MMs03029545
PUBCHEM-ZINC03635479