MMsINC Database Search


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MMsINC code: MMs01025071

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1ccccc1CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C22H26N2O3/c1-4-24-19-12-15(3)10-11-17(19)18(21(24)22(25)26)14-23-13-16-8-6-7-9-20(16)27-5-2/h6-12,23H,4-5,13-14H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6376 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.37823	SlogP: 5.15552	Reactive groups: 0

Topological Properties
Globularity: 0.0794235	Sterimol/B1: 2.67865	Sterimol/B2: 3.63659	Sterimol/B3: 3.71248
Sterimol/B4: 8.82425	Sterimol/L: 15.672

Surface and Volume Properties
Accessible surface: 644.786	Positive charged surface: 437.83	Negative charged surface: 202.584	Volume: 371.625
Hydrophobic surface: 522.217	Hydrophilic surface: 122.569

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.