MMsINC Database Search


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MMsINC code: MMs01980471

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)C(=O)NCc2ccccc2)ccc1

InChI:

InChI=1/C22H19ClN2O3/c23-18-7-4-8-19(13-18)25-21(26)15-28-20-11-9-17(10-12-20)22(27)24-14-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6661 kcal/mol

Physical Properties
Molecular Weight: 394.858 g/mol	logS: -6.08001	SlogP: 4.5539	Reactive groups: 0

Topological Properties
Globularity: 0.0218969	Sterimol/B1: 2.50862	Sterimol/B2: 3.58859	Sterimol/B3: 3.85454
Sterimol/B4: 8.24389	Sterimol/L: 21.1914

Surface and Volume Properties
Accessible surface: 701.093	Positive charged surface: 362.592	Negative charged surface: 338.501	Volume: 369.5
Hydrophobic surface: 599.961	Hydrophilic surface: 101.132

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.