MMsINC Database Search


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MMsINC code: MMs02789610

Type: Neutral
Formula: C₂₂H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1c2c(nc(-c3ccc(OC)cc3)c1C)cccc2

InChI:

InChI=1/C22H22N2O3/c1-15-20(22(25)24-11-13-27-14-12-24)18-5-3-4-6-19(18)23-21(15)16-7-9-17(26-2)10-8-16/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.504 kcal/mol

Physical Properties
Molecular Weight: 362.429 g/mol	logS: -4.91107	SlogP: 3.69122	Reactive groups: 0

Topological Properties
Globularity: 0.064283	Sterimol/B1: 3.04514	Sterimol/B2: 3.27958	Sterimol/B3: 5.24045
Sterimol/B4: 8.51152	Sterimol/L: 17.4682

Surface and Volume Properties
Accessible surface: 605.598	Positive charged surface: 415.493	Negative charged surface: 185.325	Volume: 350.875
Hydrophobic surface: 541.275	Hydrophilic surface: 64.323

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.