MMsINC Database Search


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MMsINC code: MMs00172222

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C(C)C)cc1

InChI:

InChI=1/C22H26ClN3O3/c1-15(2)22(28)26-12-10-25(11-13-26)18-7-5-17(6-8-18)24-21(27)16-4-9-20(29-3)19(23)14-16/h4-9,14-15H,10-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.36 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.69327	SlogP: 3.9055	Reactive groups: 0

Topological Properties
Globularity: 0.02839	Sterimol/B1: 3.31203	Sterimol/B2: 4.05254	Sterimol/B3: 4.34849
Sterimol/B4: 5.29697	Sterimol/L: 23.3281

Surface and Volume Properties
Accessible surface: 695.83	Positive charged surface: 445.755	Negative charged surface: 250.076	Volume: 391.25
Hydrophobic surface: 579.127	Hydrophilic surface: 116.703

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.