MMsINC Database Search


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

MMsINC code: MMs00648834

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C22H19ClN2O3/c23-18-8-10-19(11-9-18)25-21(26)15-28-20-12-6-17(7-13-20)22(27)24-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1742 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.08001	SlogP: 4.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0214069	Sterimol/B1: 2.45789	Sterimol/B2: 3.59235	Sterimol/B3: 3.83421
Sterimol/B4: 8.22877	Sterimol/L: 22.4116

Surface and Volume Properties
Accessible surface: 702.174	Positive charged surface: 362.753	Negative charged surface: 339.422	Volume: 369.25
Hydrophobic surface: 601.042	Hydrophilic surface: 101.132

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.