MMsINC Database Search


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MMsINC code: MMs00942890

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)-c1oc2cc(NC(=O)Cc3ccc(OC)cc3)ccc2n1

InChI:

InChI=1/C22H17ClN2O3/c1-27-18-9-2-14(3-10-18)12-21(26)24-17-8-11-19-20(13-17)28-22(25-19)15-4-6-16(23)7-5-15/h2-11,13H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.106 kcal/mol

Physical Properties
Molecular Weight: 392.842 g/mol	logS: -7.51668	SlogP: 5.33797	Reactive groups: 0

Topological Properties
Globularity: 0.0397769	Sterimol/B1: 2.26452	Sterimol/B2: 2.66318	Sterimol/B3: 5.21012
Sterimol/B4: 8.76092	Sterimol/L: 20.1696

Surface and Volume Properties
Accessible surface: 672.539	Positive charged surface: 391.431	Negative charged surface: 281.108	Volume: 359
Hydrophobic surface: 585.293	Hydrophilic surface: 87.246

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.