MMsINC Database Search


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MMsINC code: MMs00918209

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C18H22N2O2/c1-2-3-4-5-13-22-17-10-8-15(9-11-17)18(21)20-16-7-6-12-19-14-16/h6-12,14H,2-5,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5334 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -4.22175	SlogP: 4.293	Reactive groups: 0

Topological Properties
Globularity: 0.0100374	Sterimol/B1: 2.54571	Sterimol/B2: 2.66949	Sterimol/B3: 3.41943
Sterimol/B4: 5.67358	Sterimol/L: 21.7666

Surface and Volume Properties
Accessible surface: 607.165	Positive charged surface: 429.601	Negative charged surface: 177.564	Volume: 310.875
Hydrophobic surface: 523.638	Hydrophilic surface: 83.527

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.