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MMsINC code: MMs00804884

Type: Neutral
Formula: C₂₂H₂₄ClNO

SMILES:

Clc1ccc(cc1)C(NCCC(Cc1ccccc1)c1occc1)C

InChI:

InChI=1/C22H24ClNO/c1-17(19-9-11-21(23)12-10-19)24-14-13-20(22-8-5-15-25-22)16-18-6-3-2-4-7-18/h2-12,15,17,20,24H,13-14,16H2,1H3/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0421 kcal/mol

Physical Properties
Molecular Weight: 353.893 g/mol	logS: -5.67352	SlogP: 6.09567	Reactive groups: 0

Topological Properties
Globularity: 0.0690552	Sterimol/B1: 3.35583	Sterimol/B2: 3.6037	Sterimol/B3: 3.9517
Sterimol/B4: 6.54386	Sterimol/L: 19.4999

Surface and Volume Properties
Accessible surface: 648.195	Positive charged surface: 359.758	Negative charged surface: 288.437	Volume: 359.875
Hydrophobic surface: 611.138	Hydrophilic surface: 37.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00804885
CHEMBRIDGE-ZINC04865674