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MMsINC code: MMs00990397

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₃

SMILES:

Clc1ccc(NC(=O)c2cc(OCCC)ccc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C22H18ClN3O3/c1-2-11-28-16-6-3-5-14(12-16)21(27)25-15-8-9-18(23)17(13-15)22-26-20-19(29-22)7-4-10-24-20/h3-10,12-13H,2,11H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.59 kcal/mol

Physical Properties
Molecular Weight: 407.857 g/mol	logS: -8.43567	SlogP: 5.5843	Reactive groups: 0

Topological Properties
Globularity: 0.0132388	Sterimol/B1: 2.91693	Sterimol/B2: 3.3006	Sterimol/B3: 4.32019
Sterimol/B4: 8.31938	Sterimol/L: 20.0701

Surface and Volume Properties
Accessible surface: 694.288	Positive charged surface: 406.547	Negative charged surface: 287.74	Volume: 369.375
Hydrophobic surface: 573.729	Hydrophilic surface: 120.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.