MMsINC Database Search


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MMsINC code: MMs00735822

Type: Neutral
Formula: C₁₉H₂₄N₂O₅

SMILES:

O1C(CN(CC1C)C1CC(=O)N(C1=O)c1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C19H24N2O5/c1-4-25-19(24)14-5-7-15(8-6-14)21-17(22)9-16(18(21)23)20-10-12(2)26-13(3)11-20/h5-8,12-13,16H,4,9-11H2,1-3H3/t12-,13+,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.54 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -3.45178	SlogP: 1.6044	Reactive groups: 0

Topological Properties
Globularity: 0.0849241	Sterimol/B1: 4.00949	Sterimol/B2: 4.10994	Sterimol/B3: 5.12493
Sterimol/B4: 5.20581	Sterimol/L: 18.8485

Surface and Volume Properties
Accessible surface: 631.57	Positive charged surface: 415.359	Negative charged surface: 216.211	Volume: 340.125
Hydrophobic surface: 452.854	Hydrophilic surface: 178.716

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.