MMsINC Database Search


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MMsINC code: MMs01042352

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccccc1CCN1C(CCC1=O)(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C22H26N2O3/c1-22(21(26)23-16-17-8-4-3-5-9-17)14-12-20(25)24(22)15-13-18-10-6-7-11-19(18)27-2/h3-11H,12-16H2,1-2H3,(H,23,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4755 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.03708	SlogP: 3.20157	Reactive groups: 0

Topological Properties
Globularity: 0.190053	Sterimol/B1: 2.86191	Sterimol/B2: 3.89444	Sterimol/B3: 5.61484
Sterimol/B4: 8.48667	Sterimol/L: 15.8346

Surface and Volume Properties
Accessible surface: 643.261	Positive charged surface: 409.457	Negative charged surface: 233.804	Volume: 371.75
Hydrophobic surface: 567.599	Hydrophilic surface: 75.662

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.