MMsINC Database Search


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MMsINC code: MMs00637823

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1cccc(NC(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)c1C

InChI:

InChI=1/C21H23ClN2O3/c1-15-18(22)6-5-7-19(15)23-21(26)16-8-10-17(11-9-16)27-14-20(25)24-12-3-2-4-13-24/h5-11H,2-4,12-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.335 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -5.12074	SlogP: 4.29202	Reactive groups: 0

Topological Properties
Globularity: 0.0207058	Sterimol/B1: 2.26932	Sterimol/B2: 2.60424	Sterimol/B3: 4.10769
Sterimol/B4: 7.73639	Sterimol/L: 20.6965

Surface and Volume Properties
Accessible surface: 662.643	Positive charged surface: 392.822	Negative charged surface: 269.821	Volume: 365.25
Hydrophobic surface: 588.683	Hydrophilic surface: 73.96

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.