MMsINC Database Search


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MMsINC code: MMs01985550

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC(=O)Nc1ccc(cc1)C)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.694 kcal/mol

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

Topological Properties
Globularity: 0.0133437	Sterimol/B1: 2.67696	Sterimol/B2: 2.97247	Sterimol/B3: 3.55324
Sterimol/B4: 5.18793	Sterimol/L: 19.5943

Surface and Volume Properties
Accessible surface: 586.919	Positive charged surface: 378.186	Negative charged surface: 208.732	Volume: 295.75
Hydrophobic surface: 543.2	Hydrophilic surface: 43.719

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.