MMsINC Database Search


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MMsINC code: MMs00274066

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=Cc1c2c(n(CC(=O)NC3CCCCC3)c1C)cccc2

InChI:

InChI=1/C18H22N2O2/c1-13-16(12-21)15-9-5-6-10-17(15)20(13)11-18(22)19-14-7-3-2-4-8-14/h5-6,9-10,12,14H,2-4,7-8,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.101 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.532	SlogP: 3.47752	Reactive groups: 1

Topological Properties
Globularity: 0.0749555	Sterimol/B1: 2.14681	Sterimol/B2: 3.57037	Sterimol/B3: 3.68018
Sterimol/B4: 8.45513	Sterimol/L: 15.3043

Surface and Volume Properties
Accessible surface: 553.603	Positive charged surface: 366.337	Negative charged surface: 181.702	Volume: 303.375
Hydrophobic surface: 463.913	Hydrophilic surface: 89.69

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.