MMsINC Database Search


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MMsINC code: MMs01106679

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1

InChI:

InChI=1/C22H26ClN3O3/c1-2-5-22(28)26-14-12-25(13-15-26)18-10-8-17(9-11-18)24-21(27)16-29-20-7-4-3-6-19(20)23/h3-4,6-11H,2,5,12-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.286 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -5.03316	SlogP: 3.8062	Reactive groups: 0

Topological Properties
Globularity: 0.0290979	Sterimol/B1: 2.29698	Sterimol/B2: 2.37767	Sterimol/B3: 5.79004
Sterimol/B4: 6.02628	Sterimol/L: 24.2503

Surface and Volume Properties
Accessible surface: 718.836	Positive charged surface: 460.749	Negative charged surface: 258.087	Volume: 393.5
Hydrophobic surface: 604.927	Hydrophilic surface: 113.909

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.