MMsINC Database Search


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MMsINC code: MMs01021552

Type: Neutral
Formula: C₂₂H₂₁ClN₂O₃

SMILES:

Clc1ccc(-n2c(C)c(cc2C)C(=O)C(=O)Nc2ccccc2OCC)cc1

InChI:

InChI=1/C22H21ClN2O3/c1-4-28-20-8-6-5-7-19(20)24-22(27)21(26)18-13-14(2)25(15(18)3)17-11-9-16(23)10-12-17/h5-13H,4H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.758 kcal/mol

Physical Properties
Molecular Weight: 396.874 g/mol	logS: -5.58597	SlogP: 4.96764	Reactive groups: 0

Topological Properties
Globularity: 0.0287884	Sterimol/B1: 1.969	Sterimol/B2: 2.73274	Sterimol/B3: 3.59411
Sterimol/B4: 8.7314	Sterimol/L: 19.7437

Surface and Volume Properties
Accessible surface: 688.088	Positive charged surface: 384.207	Negative charged surface: 303.882	Volume: 375
Hydrophobic surface: 587.837	Hydrophilic surface: 100.251

Pharmacophoric Properties
Hydrogen bond donors: 1	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.