MMsINC Database Search


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MMsINC code: MMs01792456

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCc1c2c([nH]c1)cc(OC)cc2

InChI:

InChI=1/C19H20N2O3/c1-23-15-5-3-4-13(10-15)19(22)20-9-8-14-12-21-18-11-16(24-2)6-7-17(14)18/h3-7,10-12,21H,8-9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4713 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.75104	SlogP: 3.15757	Reactive groups: 0

Topological Properties
Globularity: 0.0399098	Sterimol/B1: 2.80603	Sterimol/B2: 3.58742	Sterimol/B3: 4.87265
Sterimol/B4: 6.50385	Sterimol/L: 19.6807

Surface and Volume Properties
Accessible surface: 609.962	Positive charged surface: 419.532	Negative charged surface: 185.84	Volume: 316.5
Hydrophobic surface: 499.578	Hydrophilic surface: 110.384

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.