MMsINC Database Search


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MMsINC code: MMs00761337

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C1N(N=C(C1)c1ccc(OC)cc1)C(=O)C

InChI:

InChI=1/C19H20N2O3/c1-13(22)21-18(16-6-4-5-7-19(16)24-3)12-17(20-21)14-8-10-15(23-2)11-9-14/h4-11,18H,12H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.352 kcal/mol

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

Topological Properties
Globularity: 0.0949107	Sterimol/B1: 2.19302	Sterimol/B2: 3.11848	Sterimol/B3: 5.25752
Sterimol/B4: 9.42808	Sterimol/L: 15.8644

Surface and Volume Properties
Accessible surface: 590.406	Positive charged surface: 407.617	Negative charged surface: 182.79	Volume: 317.375
Hydrophobic surface: 535.981	Hydrophilic surface: 54.425

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.