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MMsINC code: MMs00989239

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCCCC)cc2)ccc1N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.228 kcal/mol

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

Topological Properties
Globularity: 0.0180545	Sterimol/B1: 3.46955	Sterimol/B2: 3.52737	Sterimol/B3: 4.04031
Sterimol/B4: 5.574	Sterimol/L: 22.6772

Surface and Volume Properties
Accessible surface: 694.066	Positive charged surface: 461.067	Negative charged surface: 232.999	Volume: 373.5
Hydrophobic surface: 602.694	Hydrophilic surface: 91.372

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.