MMsINC Database Search


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MMsINC code: MMs01166728

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)N(C(C)C)CC(=O)N1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C22H24ClN3O3/c1-15(2)25(22(29)17-6-8-18(23)9-7-17)13-20(27)24-12-21(28)26(14-24)19-10-4-16(3)5-11-19/h4-11,15H,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=283.661 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -5.09901	SlogP: 3.33192	Reactive groups: 0

Topological Properties
Globularity: 0.057828	Sterimol/B1: 3.21	Sterimol/B2: 4.47967	Sterimol/B3: 4.83756
Sterimol/B4: 5.42423	Sterimol/L: 22.1807

Surface and Volume Properties
Accessible surface: 671.64	Positive charged surface: 370.022	Negative charged surface: 301.618	Volume: 384.125
Hydrophobic surface: 538.981	Hydrophilic surface: 132.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.