MMsINC Database Search


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MMsINC code: MMs00492762

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)N1CC(O)CC1C(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C19H20N2O4/c1-13-6-5-7-14(10-13)20-18(23)17-11-15(22)12-21(17)19(24)25-16-8-3-2-4-9-16/h2-10,15,17,22H,11-12H2,1H3,(H,20,23)/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1889 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.08469	SlogP: 2.56772	Reactive groups: 0

Topological Properties
Globularity: 0.0978984	Sterimol/B1: 2.37707	Sterimol/B2: 4.41247	Sterimol/B3: 5.63821
Sterimol/B4: 8.76568	Sterimol/L: 15.969

Surface and Volume Properties
Accessible surface: 615.014	Positive charged surface: 386.584	Negative charged surface: 228.43	Volume: 322.75
Hydrophobic surface: 512.29	Hydrophilic surface: 102.724

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.