MMsINC Database Search


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MMsINC code: MMs02149572

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₄

SMILES:

Clc1cc(Oc2ccc(NC(=O)Nc3ccccc3)cc2C(OCC)=O)cnc1

InChI:

InChI=1/C21H18ClN3O4/c1-2-28-20(26)18-11-16(25-21(27)24-15-6-4-3-5-7-15)8-9-19(18)29-17-10-14(22)12-23-13-17/h3-13H,2H2,1H3,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.838 kcal/mol

Physical Properties
Molecular Weight: 411.845 g/mol	logS: -5.21985	SlogP: 5.348	Reactive groups: 0

Topological Properties
Globularity: 0.0549609	Sterimol/B1: 2.57367	Sterimol/B2: 3.57775	Sterimol/B3: 4.49478
Sterimol/B4: 9.5448	Sterimol/L: 18.9473

Surface and Volume Properties
Accessible surface: 704.479	Positive charged surface: 427.586	Negative charged surface: 276.893	Volume: 370
Hydrophobic surface: 569.677	Hydrophilic surface: 134.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.