MMsINC Database Search


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MMsINC code: MMs03941816

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(cc1NC(=O)c1cccnc1)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C21H18ClN3O3/c1-2-28-19-8-4-3-7-17(19)24-20(26)14-9-10-16(22)18(12-14)25-21(27)15-6-5-11-23-13-15/h3-13H,2H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.612 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -5.1786	SlogP: 4.6383	Reactive groups: 0

Topological Properties
Globularity: 0.0160113	Sterimol/B1: 2.3149	Sterimol/B2: 3.78038	Sterimol/B3: 3.8782
Sterimol/B4: 8.10062	Sterimol/L: 19.7746

Surface and Volume Properties
Accessible surface: 669.086	Positive charged surface: 390.889	Negative charged surface: 278.197	Volume: 359.125
Hydrophobic surface: 561.445	Hydrophilic surface: 107.641

Pharmacophoric Properties
Hydrogen bond donors: 2	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.