MMsINC Database Search


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MMsINC code: MMs02703236

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O(C(C)C)c1ccc(cc1)\C=C(\C#N)/c1ccc(cc1)C

InChI:

InChI=1/C19H19NO/c1-14(2)21-19-10-6-16(7-11-19)12-18(13-20)17-8-4-15(3)5-9-17/h4-12,14H,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8393 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -5.19784	SlogP: 4.8464	Reactive groups: 0

Topological Properties
Globularity: 0.0470608	Sterimol/B1: 2.99172	Sterimol/B2: 3.13846	Sterimol/B3: 4.25703
Sterimol/B4: 4.93127	Sterimol/L: 18.445

Surface and Volume Properties
Accessible surface: 565.841	Positive charged surface: 334.445	Negative charged surface: 231.397	Volume: 296.375
Hydrophobic surface: 464.552	Hydrophilic surface: 101.289

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.