MMsINC Database Search


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MMsINC code: MMs00504120

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CC)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C17H19NO2/c1-2-20-16-11-9-15(10-12-16)18-17(19)13-8-14-6-4-3-5-7-14/h3-7,9-12H,2,8,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6555 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.67585	SlogP: 3.65657	Reactive groups: 0

Topological Properties
Globularity: 0.0253127	Sterimol/B1: 2.89637	Sterimol/B2: 3.28107	Sterimol/B3: 3.617
Sterimol/B4: 3.89704	Sterimol/L: 19.8186

Surface and Volume Properties
Accessible surface: 558.15	Positive charged surface: 353.991	Negative charged surface: 204.159	Volume: 280.625
Hydrophobic surface: 484.636	Hydrophilic surface: 73.514

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.