MMsINC Database Search


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MMsINC code: MMs02036681

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C1=NN(C(=O)C)C(C1)c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O3/c1-13(22)21-19(14-7-9-16(23-2)10-8-14)12-18(20-21)15-5-4-6-17(11-15)24-3/h4-11,19H,12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.418 kcal/mol

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

Topological Properties
Globularity: 0.134464	Sterimol/B1: 2.23017	Sterimol/B2: 3.4413	Sterimol/B3: 4.97761
Sterimol/B4: 8.36909	Sterimol/L: 17.0039

Surface and Volume Properties
Accessible surface: 593.784	Positive charged surface: 409.724	Negative charged surface: 184.06	Volume: 319.25
Hydrophobic surface: 531.261	Hydrophilic surface: 62.523

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.