MMsINC Database Search


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MMsINC code: MMs00093294

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(CC(OC(=O)C)Cn1c2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C19H20N2O3/c1-14-7-3-6-10-19(14)23-12-16(24-15(2)22)11-21-13-20-17-8-4-5-9-18(17)21/h3-10,13,16H,11-12H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7414 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.11931	SlogP: 3.62182	Reactive groups: 0

Topological Properties
Globularity: 0.127864	Sterimol/B1: 2.36017	Sterimol/B2: 4.51861	Sterimol/B3: 5.65195
Sterimol/B4: 6.06427	Sterimol/L: 16.6267

Surface and Volume Properties
Accessible surface: 585.602	Positive charged surface: 359.039	Negative charged surface: 226.563	Volume: 320.125
Hydrophobic surface: 540.287	Hydrophilic surface: 45.315

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.