MMsINC Database Search


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MMsINC code: MMs01214399

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₄

SMILES:

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

InChI:

InChI=1/C21H25ClN2O4/c1-7-28-21(27)18-12(2)17(13(3)23(18)5)19(25)14(4)24(6)20(26)15-9-8-10-16(22)11-15/h8-11,14H,7H2,1-6H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.731 kcal/mol

Physical Properties
Molecular Weight: 404.894 g/mol	logS: -4.25872	SlogP: 4.17464	Reactive groups: 0

Topological Properties
Globularity: 0.0276564	Sterimol/B1: 3.48657	Sterimol/B2: 3.69792	Sterimol/B3: 4.7005
Sterimol/B4: 4.88592	Sterimol/L: 20.6938

Surface and Volume Properties
Accessible surface: 672.577	Positive charged surface: 399.983	Negative charged surface: 272.594	Volume: 385.25
Hydrophobic surface: 546.017	Hydrophilic surface: 126.56

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.