MMsINC Database Search


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MMsINC code: MMs02035918

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)CC(NCCc1ccccc1)C(O)=O

InChI:

InChI=1/C19H22N2O4/c1-25-17-10-6-5-9-15(17)21-18(22)13-16(19(23)24)20-12-11-14-7-3-2-4-8-14/h2-10,16,20H,11-13H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8983 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.11142	SlogP: 2.30927	Reactive groups: 0

Topological Properties
Globularity: 0.0291718	Sterimol/B1: 2.53006	Sterimol/B2: 3.80163	Sterimol/B3: 5.75537
Sterimol/B4: 6.35921	Sterimol/L: 18.1217

Surface and Volume Properties
Accessible surface: 636.501	Positive charged surface: 419.156	Negative charged surface: 217.345	Volume: 332.625
Hydrophobic surface: 503.764	Hydrophilic surface: 132.737

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.