MMsINC Database Search


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MMsINC code: MMs00804303

Type: Neutral
Formula: C₁₉H₂₀N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NC(C)c2ccccc2)cc1)CC

InChI:

InChI=1/C19H20N2O4/c1-3-25-19(24)15-9-11-16(12-10-15)21-18(23)17(22)20-13(2)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,20,22)(H,21,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3376 kcal/mol

Physical Properties
Molecular Weight: 340.379 g/mol	logS: -4.56359	SlogP: 2.7747	Reactive groups: 0

Topological Properties
Globularity: 0.0361974	Sterimol/B1: 2.68805	Sterimol/B2: 4.34685	Sterimol/B3: 4.61106
Sterimol/B4: 4.71634	Sterimol/L: 21.0813

Surface and Volume Properties
Accessible surface: 636.333	Positive charged surface: 385.015	Negative charged surface: 251.319	Volume: 328.875
Hydrophobic surface: 471.452	Hydrophilic surface: 164.881

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.