MMsINC Database Search


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MMsINC code: MMs02569587

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(NC(=O)COc2ccc(cc2)C(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C23H21ClN2O3/c24-19-8-10-20(11-9-19)26-22(27)16-29-21-12-6-18(7-13-21)23(28)25-15-14-17-4-2-1-3-5-17/h1-13H,14-16H2,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.435 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.14148	SlogP: 4.32997	Reactive groups: 0

Topological Properties
Globularity: 0.0162544	Sterimol/B1: 3.50653	Sterimol/B2: 3.57867	Sterimol/B3: 3.63042
Sterimol/B4: 5.81823	Sterimol/L: 25.9709

Surface and Volume Properties
Accessible surface: 733.853	Positive charged surface: 388.447	Negative charged surface: 345.406	Volume: 387.25
Hydrophobic surface: 634.3	Hydrophilic surface: 99.553

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.