MMsINC Database Search


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MMsINC code: MMs00175808

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

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

InChI:

InChI=1/C22H26ClN3O3/c1-3-4-21(27)26-13-11-25(12-14-26)18-8-6-17(7-9-18)24-22(28)16-5-10-20(29-2)19(23)15-16/h5-10,15H,3-4,11-14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.534 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -5.00672	SlogP: 4.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0292175	Sterimol/B1: 2.10127	Sterimol/B2: 4.14907	Sterimol/B3: 5.27805
Sterimol/B4: 5.33224	Sterimol/L: 24.1311

Surface and Volume Properties
Accessible surface: 714.216	Positive charged surface: 472.363	Negative charged surface: 241.852	Volume: 393.625
Hydrophobic surface: 604.328	Hydrophilic surface: 109.888

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.