MMsINC Database Search


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MMsINC code: MMs00585704

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O1N=C(\C(=C/c2ccc(cc2)C(C)C)\C1=O)c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-13(2)15-10-8-14(9-11-15)12-17-18(20-22-19(17)21)16-6-4-3-5-7-16/h3-13H,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.385 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -6.56137	SlogP: 4.1545	Reactive groups: 0

Topological Properties
Globularity: 0.13383	Sterimol/B1: 2.84836	Sterimol/B2: 4.21575	Sterimol/B3: 4.88959
Sterimol/B4: 5.12064	Sterimol/L: 13.6723

Surface and Volume Properties
Accessible surface: 478.157	Positive charged surface: 273.586	Negative charged surface: 204.57	Volume: 289.875
Hydrophobic surface: 355.053	Hydrophilic surface: 123.104

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.