MMsINC Database Search


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MMsINC code: MMs00408547

Type: Neutral
Formula: C₁₉H₂₆N₂O₅

SMILES:

O=C1NCCN(C(OC(C)(C)C)=O)C1CC(OCCc1ccccc1)=O

InChI:

InChI=1/C19H26N2O5/c1-19(2,3)26-18(24)21-11-10-20-17(23)15(21)13-16(22)25-12-9-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1184 kcal/mol

Physical Properties
Molecular Weight: 362.426 g/mol	logS: -3.15644	SlogP: 1.89787	Reactive groups: 1

Topological Properties
Globularity: 0.145804	Sterimol/B1: 3.60204	Sterimol/B2: 3.90524	Sterimol/B3: 4.31285
Sterimol/B4: 8.48563	Sterimol/L: 15.0244

Surface and Volume Properties
Accessible surface: 616.854	Positive charged surface: 430.766	Negative charged surface: 186.088	Volume: 348.625
Hydrophobic surface: 489.868	Hydrophilic surface: 126.986

Pharmacophoric Properties
Hydrogen bond donors: 1	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.