MMsINC Database Search


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MMsINC code: MMs00160340

Type: Neutral
Formula: C₂₁H₂₂Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCC(CC1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H22Cl2N2O3/c1-2-28-19-6-4-3-5-18(19)24-20(26)14-9-11-25(12-10-14)21(27)16-8-7-15(22)13-17(16)23/h3-8,13-14H,2,9-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4123 kcal/mol

Physical Properties
Molecular Weight: 421.324 g/mol	logS: -5.57648	SlogP: 4.883	Reactive groups: 0

Topological Properties
Globularity: 0.061953	Sterimol/B1: 2.34116	Sterimol/B2: 3.01741	Sterimol/B3: 5.39965
Sterimol/B4: 9.14036	Sterimol/L: 17.4112

Surface and Volume Properties
Accessible surface: 690.585	Positive charged surface: 385.297	Negative charged surface: 305.288	Volume: 379.625
Hydrophobic surface: 608.374	Hydrophilic surface: 82.211

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.