MMsINC Database Search


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MMsINC code: MMs00908183

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1ccc(cc1OC)CNC(=O)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O3/c1-4-27-20-11-9-16(13-21(20)26-3)14-23-22(25)12-10-17-15-24(2)19-8-6-5-7-18(17)19/h5-9,11,13,15H,4,10,12,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6844 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.85418	SlogP: 4.46017	Reactive groups: 0

Topological Properties
Globularity: 0.0707487	Sterimol/B1: 2.44092	Sterimol/B2: 3.58138	Sterimol/B3: 6.64525
Sterimol/B4: 6.98883	Sterimol/L: 19.8881

Surface and Volume Properties
Accessible surface: 712.92	Positive charged surface: 509.689	Negative charged surface: 198.101	Volume: 372.75
Hydrophobic surface: 607.844	Hydrophilic surface: 105.076

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.