MMsINC Database Search


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MMsINC code: MMs03843957

Type: Neutral
Formula: C₁₇H₂₅N₃O₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NNC(=O)C(=O)NC(CC)C

InChI:

InChI=1/C17H25N3O5/c1-5-11(4)18-16(22)17(23)20-19-15(21)12-8-9-13(24-6-2)14(10-12)25-7-3/h8-11H,5-7H2,1-4H3,(H,18,22)(H,19,21)(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7021 kcal/mol

Physical Properties
Molecular Weight: 351.403 g/mol	logS: -3.59944	SlogP: 1.1597	Reactive groups: 0

Topological Properties
Globularity: 0.0254458	Sterimol/B1: 2.08907	Sterimol/B2: 4.75936	Sterimol/B3: 5.52974
Sterimol/B4: 7.09041	Sterimol/L: 19.4108

Surface and Volume Properties
Accessible surface: 677.255	Positive charged surface: 454.541	Negative charged surface: 222.713	Volume: 338.875
Hydrophobic surface: 434.964	Hydrophilic surface: 242.291

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.