MMsINC Database Search


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MMsINC code: MMs00334069

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2C)C)ccc1N1CCN(CC1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.905 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.95056	SlogP: 3.64284	Reactive groups: 0

Topological Properties
Globularity: 0.0243653	Sterimol/B1: 3.09166	Sterimol/B2: 3.89433	Sterimol/B3: 4.95815
Sterimol/B4: 5.50182	Sterimol/L: 22.8722

Surface and Volume Properties
Accessible surface: 727.025	Positive charged surface: 458.297	Negative charged surface: 268.728	Volume: 393.875
Hydrophobic surface: 629.257	Hydrophilic surface: 97.768

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.