MMsINC Database Search


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MMsINC code: MMs02579307

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₃

SMILES:

Clc1cc(C)c(NC(=O)COc2ccc(cc2)C(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C23H21ClN2O3/c1-15-5-3-4-6-20(15)26-23(28)17-7-10-19(11-8-17)29-14-22(27)25-21-12-9-18(24)13-16(21)2/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)=128.086 kcal/mol

Physical Properties
Molecular Weight: 408.885 g/mol	logS: -6.45691	SlogP: 5.22664	Reactive groups: 0

Topological Properties
Globularity: 0.00783244	Sterimol/B1: 2.17961	Sterimol/B2: 2.5294	Sterimol/B3: 2.90249
Sterimol/B4: 7.46034	Sterimol/L: 23.8294

Surface and Volume Properties
Accessible surface: 704.97	Positive charged surface: 370.261	Negative charged surface: 334.708	Volume: 383.625
Hydrophobic surface: 628.986	Hydrophilic surface: 75.984

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.