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MMsINC code: MMs03164751

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2ccc(OCCCC)cc2)c1N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.255 kcal/mol

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

Topological Properties
Globularity: 0.0373801	Sterimol/B1: 3.26979	Sterimol/B2: 4.22633	Sterimol/B3: 4.36105
Sterimol/B4: 6.62176	Sterimol/L: 19.1084

Surface and Volume Properties
Accessible surface: 668.189	Positive charged surface: 441.614	Negative charged surface: 226.575	Volume: 369.375
Hydrophobic surface: 585.376	Hydrophilic surface: 82.813

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.