MMsINC Database Search


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MMsINC code: MMs00564157

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1ccc(OCCn2c3c(nc2CCNC(=O)c2occc2)cccc3)cc1

InChI:

InChI=1/C22H20ClN3O3/c23-16-7-9-17(10-8-16)28-15-13-26-19-5-2-1-4-18(19)25-21(26)11-12-24-22(27)20-6-3-14-29-20/h1-10,14H,11-13,15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1126 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -5.83649	SlogP: 4.60057	Reactive groups: 0

Topological Properties
Globularity: 0.0744777	Sterimol/B1: 2.42959	Sterimol/B2: 3.55109	Sterimol/B3: 3.9234
Sterimol/B4: 13.3636	Sterimol/L: 17.4072

Surface and Volume Properties
Accessible surface: 715.264	Positive charged surface: 369.186	Negative charged surface: 346.078	Volume: 378
Hydrophobic surface: 625.187	Hydrophilic surface: 90.077

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.