MMsINC Database Search


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MMsINC code: MMs01842161

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(=O)NCCc1c2c([nH]c1)cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-23-16-7-8-17-14(12-21-18(17)11-16)9-10-20-19(22)13-24-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6296 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.77748	SlogP: 2.91417	Reactive groups: 0

Topological Properties
Globularity: 0.0351612	Sterimol/B1: 2.0166	Sterimol/B2: 3.55119	Sterimol/B3: 3.9684
Sterimol/B4: 8.16452	Sterimol/L: 20.2437

Surface and Volume Properties
Accessible surface: 621.542	Positive charged surface: 409.698	Negative charged surface: 206.428	Volume: 318.75
Hydrophobic surface: 503.271	Hydrophilic surface: 118.271

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.