MMsINC Database Search


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MMsINC code: MMs00120912

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O1C(=N\C(=C/c2ccccc2)\C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H19NO2/c1-20(2,3)16-11-9-15(10-12-16)18-21-17(19(22)23-18)13-14-7-5-4-6-8-14/h4-13H,1-3H3/b17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.898 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -7.07659	SlogP: 4.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0270984	Sterimol/B1: 2.46531	Sterimol/B2: 2.71305	Sterimol/B3: 4.63247
Sterimol/B4: 4.76577	Sterimol/L: 18.3923

Surface and Volume Properties
Accessible surface: 565.809	Positive charged surface: 334.61	Negative charged surface: 231.199	Volume: 310.125
Hydrophobic surface: 446.609	Hydrophilic surface: 119.2

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.