MMsINC Database Search


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MMsINC code: MMs00072757

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(=O)NCCc1c2c([nH]c1)cccc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6372 kcal/mol

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

Topological Properties
Globularity: 0.0401424	Sterimol/B1: 2.29374	Sterimol/B2: 4.38641	Sterimol/B3: 4.80201
Sterimol/B4: 5.43181	Sterimol/L: 20.9901

Surface and Volume Properties
Accessible surface: 623.415	Positive charged surface: 410.553	Negative charged surface: 208.003	Volume: 318.25
Hydrophobic surface: 505.677	Hydrophilic surface: 117.738

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.