MMsINC Database Search


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MMsINC code: MMs01966002

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ccc(OC)cc1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H22N2O3/c1-26-17-9-10-21(24-11-13-27-14-12-24)20(15-17)23-22(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.692 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -5.50202	SlogP: 3.9373	Reactive groups: 0

Topological Properties
Globularity: 0.0614339	Sterimol/B1: 2.55714	Sterimol/B2: 3.15062	Sterimol/B3: 4.28928
Sterimol/B4: 10.4703	Sterimol/L: 14.6032

Surface and Volume Properties
Accessible surface: 623.62	Positive charged surface: 426.265	Negative charged surface: 187.024	Volume: 351.5
Hydrophobic surface: 566.283	Hydrophilic surface: 57.337

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.