MMsINC Database Search


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

MMsINC code: MMs00103484

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C18H19ClN2O3/c1-23-17-7-2-13(12-16(17)19)18(22)20-14-3-5-15(6-4-14)21-8-10-24-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.627 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.35843	SlogP: 3.4375	Reactive groups: 0

Topological Properties
Globularity: 0.0206096	Sterimol/B1: 2.96072	Sterimol/B2: 3.23838	Sterimol/B3: 3.61448
Sterimol/B4: 5.24967	Sterimol/L: 19.7454

Surface and Volume Properties
Accessible surface: 587.641	Positive charged surface: 384.69	Negative charged surface: 202.951	Volume: 317.125
Hydrophobic surface: 519.43	Hydrophilic surface: 68.211

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.