MMsINC Database Search


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MMsINC code: MMs02571084

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)c2ccc(OCC(=O)N3CCCCC3)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8506 kcal/mol

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

Topological Properties
Globularity: 0.0141798	Sterimol/B1: 2.17439	Sterimol/B2: 2.57373	Sterimol/B3: 3.71611
Sterimol/B4: 7.92942	Sterimol/L: 21.8921

Surface and Volume Properties
Accessible surface: 669.694	Positive charged surface: 395.602	Negative charged surface: 274.091	Volume: 364.625
Hydrophobic surface: 597.411	Hydrophilic surface: 72.283

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.