MMsINC Database Search


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MMsINC code: MMs00805012

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H18ClN3O3/c22-16-7-9-17(10-8-16)28-14-20(26)25-19-6-2-1-5-18(19)21(27)24-13-15-4-3-11-23-12-15/h1-12H,13-14H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.348 kcal/mol

Physical Properties
Molecular Weight: 395.846 g/mol	logS: -4.82187	SlogP: 3.9489	Reactive groups: 0

Topological Properties
Globularity: 0.0235404	Sterimol/B1: 2.81858	Sterimol/B2: 3.28792	Sterimol/B3: 3.94163
Sterimol/B4: 9.05203	Sterimol/L: 21.4814

Surface and Volume Properties
Accessible surface: 680.187	Positive charged surface: 385.027	Negative charged surface: 295.16	Volume: 360.875
Hydrophobic surface: 584.706	Hydrophilic surface: 95.481

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.