MMsINC Database Search


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MMsINC code: MMs00085412

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O1C(=N\C(=C/c2ccc(cc2)C(C)C)\C1=O)c1ccccc1C

InChI:

InChI=1/C20H19NO2/c1-13(2)16-10-8-15(9-11-16)12-18-20(22)23-19(21-18)17-7-5-4-6-14(17)3/h4-13H,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.393 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -7.03529	SlogP: 4.46292	Reactive groups: 0

Topological Properties
Globularity: 0.0275477	Sterimol/B1: 2.33828	Sterimol/B2: 3.08445	Sterimol/B3: 3.55701
Sterimol/B4: 6.38632	Sterimol/L: 18.3119

Surface and Volume Properties
Accessible surface: 571.699	Positive charged surface: 348.43	Negative charged surface: 223.268	Volume: 308.625
Hydrophobic surface: 474.843	Hydrophilic surface: 96.856

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.