MMsINC Database Search


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MMsINC code: MMs00705947

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4888 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.87827	SlogP: 3.6718	Reactive groups: 0

Topological Properties
Globularity: 0.0394619	Sterimol/B1: 2.53379	Sterimol/B2: 3.61724	Sterimol/B3: 3.61769
Sterimol/B4: 7.41725	Sterimol/L: 17.0071

Surface and Volume Properties
Accessible surface: 559.338	Positive charged surface: 348.749	Negative charged surface: 210.588	Volume: 278.875
Hydrophobic surface: 483.811	Hydrophilic surface: 75.527

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.