MMsINC Database Search


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MMsINC code: MMs00794038

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

o1c2c(cc(OC)cc2)c(C(=O)c2ccccc2)c1\C=C/N(C)C

InChI:

InChI=1/C20H19NO3/c1-21(2)12-11-18-19(20(22)14-7-5-4-6-8-14)16-13-15(23-3)9-10-17(16)24-18/h4-13H,1-3H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4466 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.25034	SlogP: 4.2047	Reactive groups: 0

Topological Properties
Globularity: 0.0828189	Sterimol/B1: 3.8338	Sterimol/B2: 4.7192	Sterimol/B3: 4.76106
Sterimol/B4: 7.9609	Sterimol/L: 16.1475

Surface and Volume Properties
Accessible surface: 597.546	Positive charged surface: 406.104	Negative charged surface: 188.377	Volume: 321.375
Hydrophobic surface: 551.377	Hydrophilic surface: 46.169

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.