MMsINC Database Search


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

MMsINC code: MMs00191634

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(OCC)ccc2)ccc1N1CCOCC1

InChI:

InChI=1/C19H21ClN2O3/c1-2-25-16-5-3-4-14(12-16)19(23)21-15-6-7-18(17(20)13-15)22-8-10-24-11-9-22/h3-7,12-13H,2,8-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.441 kcal/mol

Physical Properties
Molecular Weight: 360.841 g/mol	logS: -4.68564	SlogP: 3.8276	Reactive groups: 0

Topological Properties
Globularity: 0.0263778	Sterimol/B1: 2.10005	Sterimol/B2: 3.48231	Sterimol/B3: 3.5614
Sterimol/B4: 6.73077	Sterimol/L: 19.8709

Surface and Volume Properties
Accessible surface: 627.51	Positive charged surface: 404.975	Negative charged surface: 222.536	Volume: 336.75
Hydrophobic surface: 533.539	Hydrophilic surface: 93.971

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.