MMsINC Database Search


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MMsINC code: MMs00696297

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC(=O)Nc1ccccc1C)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO2/c1-14-7-5-9-16(13-14)21-12-6-11-18(20)19-17-10-4-3-8-15(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)=71.8588 kcal/mol

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

Topological Properties
Globularity: 0.0121813	Sterimol/B1: 2.53906	Sterimol/B2: 3.07616	Sterimol/B3: 3.37129
Sterimol/B4: 5.58026	Sterimol/L: 19.2277

Surface and Volume Properties
Accessible surface: 584.532	Positive charged surface: 370.64	Negative charged surface: 213.893	Volume: 297.25
Hydrophobic surface: 545.37	Hydrophilic surface: 39.162

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.