MMsINC Database Search


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MMsINC code: MMs00721936

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C(=O)NCCCC)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-2-3-12-19-17(21)15-10-7-11-16(13-15)20-18(22)14-8-5-4-6-9-14/h4-11,13H,2-3,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0409 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -4.5452	SlogP: 3.4688	Reactive groups: 0

Topological Properties
Globularity: 0.0132526	Sterimol/B1: 2.71991	Sterimol/B2: 2.75331	Sterimol/B3: 4.01604
Sterimol/B4: 6.24823	Sterimol/L: 20.1234

Surface and Volume Properties
Accessible surface: 588.367	Positive charged surface: 363.864	Negative charged surface: 224.503	Volume: 301.5
Hydrophobic surface: 484.59	Hydrophilic surface: 103.777

Pharmacophoric Properties
Hydrogen bond donors: 2	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.