MMsINC Database Search


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MMsINC code: MMs02035909

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(NC(=O)CC(NCCc2ccccc2)C(O)=O)cc1

InChI:

InChI=1/C19H22N2O4/c1-25-16-9-7-15(8-10-16)21-18(22)13-17(19(23)24)20-12-11-14-5-3-2-4-6-14/h2-10,17,20H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9243 kcal/mol

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

Topological Properties
Globularity: 0.0441925	Sterimol/B1: 3.25922	Sterimol/B2: 3.34089	Sterimol/B3: 3.81165
Sterimol/B4: 9.08816	Sterimol/L: 18.2599

Surface and Volume Properties
Accessible surface: 638.384	Positive charged surface: 415.186	Negative charged surface: 223.198	Volume: 333.875
Hydrophobic surface: 499.945	Hydrophilic surface: 138.439

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.