MMsINC Database Search


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

MMsINC code: MMs02572147

Type: Neutral
Formula: C₂₄H₂₃ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(cc3C)C)cc2)c1C

InChI:

InChI=1/C24H23ClN2O3/c1-15-7-12-21(16(2)13-15)26-23(28)14-30-19-10-8-18(9-11-19)24(29)27-22-6-4-5-20(25)17(22)3/h4-13H,14H2,1-3H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.689 kcal/mol

Physical Properties
Molecular Weight: 422.912 g/mol	logS: -6.93083	SlogP: 5.53506	Reactive groups: 0

Topological Properties
Globularity: 0.0158089	Sterimol/B1: 3.23088	Sterimol/B2: 3.64674	Sterimol/B3: 4.54141
Sterimol/B4: 5.17097	Sterimol/L: 23.5944

Surface and Volume Properties
Accessible surface: 736.871	Positive charged surface: 399.279	Negative charged surface: 337.592	Volume: 401
Hydrophobic surface: 655.951	Hydrophilic surface: 80.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.