MMsINC Database Search


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MMsINC code: MMs00080066

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1

InChI:

InChI=1/C18H19ClN2O3/c19-14-1-7-17(8-2-14)24-13-18(22)20-15-3-5-16(6-4-15)21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.839 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -4.38487	SlogP: 3.1941	Reactive groups: 0

Topological Properties
Globularity: 0.0202602	Sterimol/B1: 3.00128	Sterimol/B2: 3.11044	Sterimol/B3: 3.37949
Sterimol/B4: 4.83815	Sterimol/L: 20.9437

Surface and Volume Properties
Accessible surface: 605.936	Positive charged surface: 373.48	Negative charged surface: 232.456	Volume: 317.875
Hydrophobic surface: 527.609	Hydrophilic surface: 78.327

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

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Ions/Tautomers related molecules: no related molecules available.