MMsINC Database Search


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MMsINC code: MMs00897864

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CN1CC(CC1=O)C(=O)NCCc1ccc(cc1)C

InChI:

InChI=1/C22H26N2O3/c1-16-3-5-17(6-4-16)11-12-23-22(26)19-13-21(25)24(15-19)14-18-7-9-20(27-2)10-8-18/h3-10,19H,11-15H2,1-2H3,(H,23,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9692 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.7385	SlogP: 2.97739	Reactive groups: 0

Topological Properties
Globularity: 0.0413189	Sterimol/B1: 3.49145	Sterimol/B2: 3.9781	Sterimol/B3: 4.16166
Sterimol/B4: 4.76557	Sterimol/L: 22.3412

Surface and Volume Properties
Accessible surface: 687.516	Positive charged surface: 469.466	Negative charged surface: 218.049	Volume: 371
Hydrophobic surface: 594.746	Hydrophilic surface: 92.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.