MMsINC Database Search


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

MMsINC code: MMs00677659

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(NC(=O)C(C)C)ccc1

InChI:

InChI=1/C19H21ClN2O3/c1-4-25-17-9-8-13(10-16(17)20)19(24)22-15-7-5-6-14(11-15)21-18(23)12(2)3/h5-12H,4H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8346 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -5.07974	SlogP: 4.5855	Reactive groups: 0

Topological Properties
Globularity: 0.0223078	Sterimol/B1: 3.32834	Sterimol/B2: 3.73429	Sterimol/B3: 3.74641
Sterimol/B4: 7.025	Sterimol/L: 20.0696

Surface and Volume Properties
Accessible surface: 655.169	Positive charged surface: 383.783	Negative charged surface: 271.386	Volume: 339.75
Hydrophobic surface: 516.927	Hydrophilic surface: 138.242

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.