MMsINC Database Search


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MMsINC code: MMs00769923

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

O=C1CC(CC(=O)C1\C=N\Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19NO2/c22-19-11-17(16-9-5-2-6-10-16)12-20(23)18(19)14-21-13-15-7-3-1-4-8-15/h1-10,14,17-18H,11-13H2/b21-14+/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5858 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -3.52155	SlogP: 3.8558	Reactive groups: 0

Topological Properties
Globularity: 0.0639168	Sterimol/B1: 2.39236	Sterimol/B2: 3.61601	Sterimol/B3: 4.05201
Sterimol/B4: 6.16983	Sterimol/L: 18.0495

Surface and Volume Properties
Accessible surface: 578.493	Positive charged surface: 333.004	Negative charged surface: 245.49	Volume: 309.625
Hydrophobic surface: 488.341	Hydrophilic surface: 90.152

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00769925
CHEMBRIDGE-ZINC04473550