MMsINC Database Search


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MMsINC code: MMs00994954

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C1N(N=C(C1)c1ccc(OC)cc1)C(=O)C

InChI:

InChI=1/C19H20N2O3/c1-13(22)21-19(15-5-4-6-17(11-15)24-3)12-18(20-21)14-7-9-16(23-2)10-8-14/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)=100.419 kcal/mol

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

Topological Properties
Globularity: 0.0643174	Sterimol/B1: 2.25212	Sterimol/B2: 3.8236	Sterimol/B3: 4.223
Sterimol/B4: 8.85579	Sterimol/L: 18.0227

Surface and Volume Properties
Accessible surface: 594.856	Positive charged surface: 410.805	Negative charged surface: 184.05	Volume: 319.75
Hydrophobic surface: 534.015	Hydrophilic surface: 60.841

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.