MMsINC Database Search


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MMsINC code: MMs01985549

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC(=O)Nc1cc(ccc1)C)c1ccccc1C

InChI:

InChI=1/C18H21NO2/c1-14-7-5-9-16(13-14)19-18(20)11-6-12-21-17-10-4-3-8-15(17)2/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6636 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.14977	SlogP: 4.10114	Reactive groups: 0

Topological Properties
Globularity: 0.0168043	Sterimol/B1: 2.36071	Sterimol/B2: 3.53737	Sterimol/B3: 3.63438
Sterimol/B4: 5.1965	Sterimol/L: 19.3354

Surface and Volume Properties
Accessible surface: 582.012	Positive charged surface: 375.111	Negative charged surface: 206.9	Volume: 296.25
Hydrophobic surface: 538.586	Hydrophilic surface: 43.426

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.