MMsINC Database Search


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MMsINC code: MMs01239353

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1c(cccc1OC)C1N(N=C(C1)c1ccccc1)C(=O)C

InChI:

InChI=1/C19H20N2O3/c1-13(22)21-17(12-16(20-21)14-8-5-4-6-9-14)15-10-7-11-18(23-2)19(15)24-3/h4-11,17H,12H2,1-3H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.08 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.86984	SlogP: 3.4969	Reactive groups: 0

Topological Properties
Globularity: 0.152011	Sterimol/B1: 2.40743	Sterimol/B2: 4.58851	Sterimol/B3: 5.22291
Sterimol/B4: 9.1732	Sterimol/L: 16.1891

Surface and Volume Properties
Accessible surface: 582.584	Positive charged surface: 398.716	Negative charged surface: 183.868	Volume: 320.625
Hydrophobic surface: 532.853	Hydrophilic surface: 49.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.