MMsINC Database Search


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MMsINC code: MMs01260860

Type: Neutral
Formula: C₂₂H₁₇ClN₂O₄

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C22H17ClN2O4/c23-18-10-6-17(7-11-18)22(28)25-24-20(26)14-29-19-12-8-16(9-13-19)21(27)15-4-2-1-3-5-15/h1-13H,14H2,(H,24,26)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.015 kcal/mol

Physical Properties
Molecular Weight: 408.841 g/mol	logS: -6.46732	SlogP: 3.411	Reactive groups: 0

Topological Properties
Globularity: 0.00641465	Sterimol/B1: 2.45048	Sterimol/B2: 2.78322	Sterimol/B3: 2.85286
Sterimol/B4: 7.66786	Sterimol/L: 23.7337

Surface and Volume Properties
Accessible surface: 687.502	Positive charged surface: 331.138	Negative charged surface: 356.364	Volume: 367.375
Hydrophobic surface: 535.678	Hydrophilic surface: 151.824

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.