MMsINC Database Search


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MMsINC code: MMs01747071

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(N1CCCCC1)c1c2c(nc(-c3ccccc3)c1C)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-20(22(25)24-14-8-3-9-15-24)18-12-6-7-13-19(18)23-21(16)17-10-4-2-5-11-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5348 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.32336	SlogP: 4.83632	Reactive groups: 0

Topological Properties
Globularity: 0.0974227	Sterimol/B1: 2.85341	Sterimol/B2: 3.31606	Sterimol/B3: 5.15439
Sterimol/B4: 8.6249	Sterimol/L: 15.2489

Surface and Volume Properties
Accessible surface: 569.287	Positive charged surface: 352.895	Negative charged surface: 211.863	Volume: 335.5
Hydrophobic surface: 528.93	Hydrophilic surface: 40.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.