MMsINC Database Search


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MMsINC code: MMs01487888

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H20N2O4/c1-12-7-9-16(10-8-12)21-18(23)13(2)25-19(24)15-5-4-6-17(11-15)20-14(3)22/h4-11,13H,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.459 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.77362	SlogP: 3.13742	Reactive groups: 0

Topological Properties
Globularity: 0.0315852	Sterimol/B1: 2.58619	Sterimol/B2: 4.0616	Sterimol/B3: 4.72793
Sterimol/B4: 5.23994	Sterimol/L: 20.5396

Surface and Volume Properties
Accessible surface: 638.346	Positive charged surface: 376.388	Negative charged surface: 261.957	Volume: 329.25
Hydrophobic surface: 498.688	Hydrophilic surface: 139.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.