MMsINC Database Search


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MMsINC code: MMs02075088

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C1N2CCc3cc(NC(=O)C4CCCCC4)cc(CC1)c23

InChI:

InChI=1/C18H22N2O2/c21-16-7-6-13-10-15(11-14-8-9-20(16)17(13)14)19-18(22)12-4-2-1-3-5-12/h10-12H,1-9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6491 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.78725	SlogP: 3.04064	Reactive groups: 0

Topological Properties
Globularity: 0.0345947	Sterimol/B1: 2.44066	Sterimol/B2: 3.7284	Sterimol/B3: 3.8289
Sterimol/B4: 5.42573	Sterimol/L: 16.6085

Surface and Volume Properties
Accessible surface: 542.69	Positive charged surface: 401.983	Negative charged surface: 140.706	Volume: 295
Hydrophobic surface: 467.638	Hydrophilic surface: 75.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.