MMsINC Database Search


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MMsINC code: MMs00098880

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

o1cccc1\C=C\C(=O)NC(Cc1ccccc1)CC

InChI:

InChI=1/C17H19NO2/c1-2-15(13-14-7-4-3-5-8-14)18-17(19)11-10-16-9-6-12-20-16/h3-12,15H,2,13H2,1H3,(H,18,19)/b11-10+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8101 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.14675	SlogP: 3.43027	Reactive groups: 0

Topological Properties
Globularity: 0.097959	Sterimol/B1: 2.5378	Sterimol/B2: 3.32791	Sterimol/B3: 3.63062
Sterimol/B4: 9.48177	Sterimol/L: 14.6733

Surface and Volume Properties
Accessible surface: 539.661	Positive charged surface: 308.128	Negative charged surface: 231.533	Volume: 278.125
Hydrophobic surface: 489.972	Hydrophilic surface: 49.689

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.