MMsINC Database Search


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MMsINC code: MMs03912732

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O1C(C(NC1=O)C(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-13(2)16-18(21-17(20)19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16H,1-2H3,(H,19,20)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.725 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.25532	SlogP: 4.0061	Reactive groups: 0

Topological Properties
Globularity: 0.385346	Sterimol/B1: 4.09705	Sterimol/B2: 4.39493	Sterimol/B3: 5.15037
Sterimol/B4: 6.16327	Sterimol/L: 11.9026

Surface and Volume Properties
Accessible surface: 489.393	Positive charged surface: 279.947	Negative charged surface: 209.447	Volume: 279.375
Hydrophobic surface: 383.412	Hydrophilic surface: 105.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.