MMsINC Database Search


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MMsINC code: MMs00735932

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2oc3c(c2)cccc3)ccc1N1CCN(CC1)C(=O)CC

InChI:

InChI=1/C22H22ClN3O3/c1-2-21(27)26-11-9-25(10-12-26)18-8-7-16(14-17(18)23)24-22(28)20-13-15-5-3-4-6-19(15)29-20/h3-8,13-14H,2,9-12H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.908 kcal/mol

Physical Properties
Molecular Weight: 411.889 g/mol	logS: -6.03937	SlogP: 4.3971	Reactive groups: 0

Topological Properties
Globularity: 0.0301764	Sterimol/B1: 2.45137	Sterimol/B2: 3.28793	Sterimol/B3: 5.09308
Sterimol/B4: 5.80648	Sterimol/L: 22.8932

Surface and Volume Properties
Accessible surface: 689.96	Positive charged surface: 424.436	Negative charged surface: 259.602	Volume: 379.75
Hydrophobic surface: 574.884	Hydrophilic surface: 115.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.