MMsINC Database Search


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

MMsINC code: MMs01238658

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(=O)NC2CC2)c1C

InChI:

InChI=1/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.968 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -5.58204	SlogP: 4.12129	Reactive groups: 0

Topological Properties
Globularity: 0.0804522	Sterimol/B1: 2.08641	Sterimol/B2: 4.1116	Sterimol/B3: 4.27893
Sterimol/B4: 10.8461	Sterimol/L: 17.9547

Surface and Volume Properties
Accessible surface: 678.05	Positive charged surface: 385.384	Negative charged surface: 289.907	Volume: 375
Hydrophobic surface: 559.427	Hydrophilic surface: 118.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.