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MMsINC code: MMs00729447

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(OCCCC)ccc2)c(N2CCOCC2)cc1

InChI:

InChI=1/C21H25ClN2O3/c1-2-3-11-27-18-6-4-5-16(14-18)21(25)23-19-15-17(22)7-8-20(19)24-9-12-26-13-10-24/h4-8,14-15H,2-3,9-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.805 kcal/mol

Physical Properties
Molecular Weight: 388.895 g/mol	logS: -5.40263	SlogP: 4.6078	Reactive groups: 0

Topological Properties
Globularity: 0.0352965	Sterimol/B1: 3.49929	Sterimol/B2: 3.88484	Sterimol/B3: 5.08219
Sterimol/B4: 7.11664	Sterimol/L: 19.1347

Surface and Volume Properties
Accessible surface: 682.688	Positive charged surface: 444.07	Negative charged surface: 238.618	Volume: 373
Hydrophobic surface: 598.788	Hydrophilic surface: 83.9

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.