MMsINC Database Search


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MMsINC code: MMs00304498

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O=C1NC(C(C(OCCOC(C)C)=O)=C(N1)C)c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-11(2)22-9-10-23-16(20)14-12(3)18-17(21)19-15(14)13-7-5-4-6-8-13/h4-8,11,15H,9-10H2,1-3H3,(H2,18,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4521 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.31462	SlogP: 2.3782	Reactive groups: 0

Topological Properties
Globularity: 0.156116	Sterimol/B1: 2.36239	Sterimol/B2: 3.15257	Sterimol/B3: 4.56451
Sterimol/B4: 8.15731	Sterimol/L: 14.7007

Surface and Volume Properties
Accessible surface: 555.17	Positive charged surface: 363.449	Negative charged surface: 191.721	Volume: 309.125
Hydrophobic surface: 392.599	Hydrophilic surface: 162.571

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.