MMsINC Database Search


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MMsINC code: MMs02424716

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O=CC1N(c2c(cccc2)C(=C1)CC)C(=O)C

InChI:

InChI=1/C14H15NO2/c1-3-11-8-12(9-16)15(10(2)17)14-7-5-4-6-13(11)14/h4-9,12H,3H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3199 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.99473	SlogP: 2.414	Reactive groups: 1

Topological Properties
Globularity: 0.227764	Sterimol/B1: 2.32259	Sterimol/B2: 2.51955	Sterimol/B3: 5.65628
Sterimol/B4: 7.55642	Sterimol/L: 11.3479

Surface and Volume Properties
Accessible surface: 432.715	Positive charged surface: 254.122	Negative charged surface: 178.593	Volume: 230.125
Hydrophobic surface: 319.143	Hydrophilic surface: 113.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.