MMsINC Database Search


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MMsINC code: MMs00577680

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-15-6-5-9-20(16(15)2)26-23(28)19-7-3-4-8-21(19)25-22(27)14-29-18-12-10-17(24)11-13-18/h3-13H,14H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.403 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.77036	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.018694	Sterimol/B1: 2.53652	Sterimol/B2: 3.23752	Sterimol/B3: 3.56847
Sterimol/B4: 9.60711	Sterimol/L: 19.8349

Surface and Volume Properties
Accessible surface: 696.239	Positive charged surface: 367.155	Negative charged surface: 329.084	Volume: 381.375
Hydrophobic surface: 633.726	Hydrophilic surface: 62.513

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.