MMsINC Database Search


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MMsINC code: MMs00303041

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CCCc1ccc(cc1)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H19NO2/c1-14-9-11-15(12-10-14)6-5-13-20-17(19)18-16-7-3-2-4-8-16/h2-4,7-12H,5-6,13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7748 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.16885	SlogP: 4.17629	Reactive groups: 0

Topological Properties
Globularity: 0.0296367	Sterimol/B1: 2.70688	Sterimol/B2: 3.30647	Sterimol/B3: 4.17708
Sterimol/B4: 4.38837	Sterimol/L: 19.7587

Surface and Volume Properties
Accessible surface: 564.081	Positive charged surface: 349.702	Negative charged surface: 214.38	Volume: 279.125
Hydrophobic surface: 505.332	Hydrophilic surface: 58.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.