MMsINC Database Search


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MMsINC code: MMs00334072

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1N1CCN(CC1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.088 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.94415	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.0261017	Sterimol/B1: 2.61773	Sterimol/B2: 4.27101	Sterimol/B3: 4.54274
Sterimol/B4: 5.52404	Sterimol/L: 22.6268

Surface and Volume Properties
Accessible surface: 707.743	Positive charged surface: 436.431	Negative charged surface: 271.312	Volume: 393.375
Hydrophobic surface: 576.334	Hydrophilic surface: 131.409

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.