MMsINC Database Search


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MMsINC code: MMs00359863

Type: Neutral
Formula: C₁₉H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)CCN1CC(CCC1)C(OCC)=O)C

InChI:

InChI=1/C19H28N2O4/c1-4-25-19(23)15-6-5-10-21(13-15)11-9-18(22)20-16-12-14(2)7-8-17(16)24-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,20,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1148 kcal/mol

Physical Properties
Molecular Weight: 348.443 g/mol	logS: -2.93532	SlogP: 2.60732	Reactive groups: 0

Topological Properties
Globularity: 0.0446757	Sterimol/B1: 2.5661	Sterimol/B2: 5.01604	Sterimol/B3: 5.3456
Sterimol/B4: 5.67661	Sterimol/L: 20.46

Surface and Volume Properties
Accessible surface: 671.419	Positive charged surface: 516.569	Negative charged surface: 154.85	Volume: 352.375
Hydrophobic surface: 567.716	Hydrophilic surface: 103.703

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00359864
ASINEX-ZINC04685699