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MMsINC code: MMs00197446

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OCC(C)C)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C21H25ClN2O3/c1-15(2)14-27-18-6-3-16(4-7-18)21(25)23-17-5-8-20(19(22)13-17)24-9-11-26-12-10-24/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.022 kcal/mol

Physical Properties
Molecular Weight: 388.895 g/mol	logS: -5.08918	SlogP: 4.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0228063	Sterimol/B1: 2.71308	Sterimol/B2: 3.91421	Sterimol/B3: 4.35753
Sterimol/B4: 5.30221	Sterimol/L: 21.661

Surface and Volume Properties
Accessible surface: 680.521	Positive charged surface: 447.594	Negative charged surface: 232.927	Volume: 370.125
Hydrophobic surface: 574.951	Hydrophilic surface: 105.57

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.