MMsINC Database Search


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MMsINC code: MMs01198218

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₄

SMILES:

Clc1cc(ccc1)C(=O)N(C(C(=O)c1c(C)c(n(C)c1C)C(OC)=O)C)CC=C

InChI:

InChI=1/C22H25ClN2O4/c1-7-11-25(21(27)16-9-8-10-17(23)12-16)15(4)20(26)18-13(2)19(22(28)29-6)24(5)14(18)3/h7-10,12,15H,1,11H2,2-6H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.705 kcal/mol

Physical Properties
Molecular Weight: 416.905 g/mol	logS: -4.42774	SlogP: 4.34074	Reactive groups: 0

Topological Properties
Globularity: 0.0729569	Sterimol/B1: 2.17859	Sterimol/B2: 3.98483	Sterimol/B3: 5.24461
Sterimol/B4: 6.75943	Sterimol/L: 19.4874

Surface and Volume Properties
Accessible surface: 669.695	Positive charged surface: 396.636	Negative charged surface: 273.059	Volume: 398.5
Hydrophobic surface: 535.846	Hydrophilic surface: 133.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.