MMsINC Database Search


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MMsINC code: MMs02957122

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/h4-8,11,14-15H,3,9-10H2,1-2H3,(H2,18,19,21)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.487 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.04456	SlogP: 2.2341	Reactive groups: 1

Topological Properties
Globularity: 0.10129	Sterimol/B1: 2.34469	Sterimol/B2: 3.97036	Sterimol/B3: 4.61628
Sterimol/B4: 7.53455	Sterimol/L: 16.6976

Surface and Volume Properties
Accessible surface: 592.43	Positive charged surface: 391.717	Negative charged surface: 200.714	Volume: 309.5
Hydrophobic surface: 409.775	Hydrophilic surface: 182.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.