MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00913862

Type: Neutral
Formula: C₂₄H₂₀ClNO₂

SMILES:

Clc1ccccc1OCCCn1cc(c2c1cccc2)C(=O)c1ccccc1

InChI:

InChI=1/C24H20ClNO2/c25-21-12-5-7-14-23(21)28-16-8-15-26-17-20(19-11-4-6-13-22(19)26)24(27)18-9-2-1-3-10-18/h1-7,9-14,17H,8,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.505 kcal/mol

Physical Properties
Molecular Weight: 389.882 g/mol	logS: -6.42238	SlogP: 6.2612	Reactive groups: 0

Topological Properties
Globularity: 0.0634377	Sterimol/B1: 2.53628	Sterimol/B2: 3.32259	Sterimol/B3: 5.4464
Sterimol/B4: 10.9562	Sterimol/L: 17.8863

Surface and Volume Properties
Accessible surface: 680.114	Positive charged surface: 348.825	Negative charged surface: 325.891	Volume: 376.125
Hydrophobic surface: 640.362	Hydrophilic surface: 39.752

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

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.