MMsINC Database Search


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MMsINC code: MMs00636015

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8046 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.34959	SlogP: 3.32	Reactive groups: 0

Topological Properties
Globularity: 0.0141133	Sterimol/B1: 2.96075	Sterimol/B2: 3.04593	Sterimol/B3: 3.34687
Sterimol/B4: 4.87867	Sterimol/L: 21.4486

Surface and Volume Properties
Accessible surface: 631.219	Positive charged surface: 402.355	Negative charged surface: 228.864	Volume: 327.5
Hydrophobic surface: 479.9	Hydrophilic surface: 151.319

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

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.