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MMsINC code: MMs00727109

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(nc1)NC(=O)c1ccc(NC(=O)CCCC)cc1

InChI:

InChI=1/C17H18ClN3O2/c1-2-3-4-16(22)20-14-8-5-12(6-9-14)17(23)21-15-10-7-13(18)11-19-15/h5-11H,2-4H2,1H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.854 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -4.58394	SlogP: 4.116	Reactive groups: 0

Topological Properties
Globularity: 0.0101706	Sterimol/B1: 2.55663	Sterimol/B2: 2.65522	Sterimol/B3: 3.3253
Sterimol/B4: 6.60051	Sterimol/L: 21.8086

Surface and Volume Properties
Accessible surface: 613.498	Positive charged surface: 366.374	Negative charged surface: 247.124	Volume: 309.875
Hydrophobic surface: 491.904	Hydrophilic surface: 121.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.