MMsINC Database Search


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MMsINC code: MMs03086670

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H17NO2/c1-20-13-15(17-5-3-4-6-18(17)20)9-12-19(21)14-7-10-16(22-2)11-8-14/h3-13H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6778 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.1978	SlogP: 4.4422	Reactive groups: 1

Topological Properties
Globularity: 0.00401633	Sterimol/B1: 2.02239	Sterimol/B2: 2.38152	Sterimol/B3: 2.51271
Sterimol/B4: 7.69244	Sterimol/L: 18.2508

Surface and Volume Properties
Accessible surface: 552.773	Positive charged surface: 332.948	Negative charged surface: 214.891	Volume: 296.375
Hydrophobic surface: 491.611	Hydrophilic surface: 61.162

Pharmacophoric Properties
Hydrogen bond donors: 0	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.