MMsINC Database Search


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MMsINC code: MMs01178136

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1cccc(N2CN(CC2=O)C(=O)CN(C(=O)c2ccccc2C)CC)c1C

InChI:

InChI=1/C22H24ClN3O3/c1-4-24(22(29)17-9-6-5-8-15(17)2)12-20(27)25-13-21(28)26(14-25)19-11-7-10-18(23)16(19)3/h5-11H,4,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.314 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -4.93227	SlogP: 3.25184	Reactive groups: 0

Topological Properties
Globularity: 0.0779223	Sterimol/B1: 2.43175	Sterimol/B2: 3.27828	Sterimol/B3: 5.85519
Sterimol/B4: 7.02306	Sterimol/L: 19.4982

Surface and Volume Properties
Accessible surface: 676.382	Positive charged surface: 377.789	Negative charged surface: 298.594	Volume: 390.75
Hydrophobic surface: 559.661	Hydrophilic surface: 116.721

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.