MMsINC Database Search


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MMsINC code: MMs00160365

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄

SMILES:

Clc1ccccc1C(=O)N1CCC(CC1)C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C21H23ClN2O4/c1-27-15-7-8-19(28-2)18(13-15)23-20(25)14-9-11-24(12-10-14)21(26)16-5-3-4-6-17(16)22/h3-8,13-14H,9-12H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.418 kcal/mol

Physical Properties
Molecular Weight: 402.878 g/mol	logS: -4.56536	SlogP: 3.8481	Reactive groups: 0

Topological Properties
Globularity: 0.121483	Sterimol/B1: 2.56971	Sterimol/B2: 4.18994	Sterimol/B3: 5.67289
Sterimol/B4: 9.13007	Sterimol/L: 16.7917

Surface and Volume Properties
Accessible surface: 667.146	Positive charged surface: 448.369	Negative charged surface: 218.776	Volume: 370
Hydrophobic surface: 594.839	Hydrophilic surface: 72.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.