MMsINC Database Search


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MMsINC code: MMs01974342

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CC(=O)NC(C)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2/c1-13(2)19-18(20)12-21-17-10-8-16(9-11-17)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8397 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -5.16255	SlogP: 3.56542	Reactive groups: 0

Topological Properties
Globularity: 0.0149038	Sterimol/B1: 3.22327	Sterimol/B2: 3.2745	Sterimol/B3: 3.33974
Sterimol/B4: 5.09973	Sterimol/L: 19.8333

Surface and Volume Properties
Accessible surface: 583.394	Positive charged surface: 342.593	Negative charged surface: 230.18	Volume: 298.625
Hydrophobic surface: 487.578	Hydrophilic surface: 95.816

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.