MMsINC Database Search


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MMsINC code: MMs00619418

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C14H19NO2/c1-4-11(5-2)14(17)15-13-8-6-12(7-9-13)10(3)16/h6-9,11H,4-5H2,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5906 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.34058	SlogP: 3.2639	Reactive groups: 0

Topological Properties
Globularity: 0.0590944	Sterimol/B1: 2.56075	Sterimol/B2: 2.85415	Sterimol/B3: 3.98137
Sterimol/B4: 5.22654	Sterimol/L: 15.0764

Surface and Volume Properties
Accessible surface: 480.148	Positive charged surface: 299.082	Negative charged surface: 181.065	Volume: 246.25
Hydrophobic surface: 365.7	Hydrophilic surface: 114.448

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.