MMsINC Database Search


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MMsINC code: MMs03128019

Type: Neutral
Formula: C₁₇H₂₇N₃O₆

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ncn(c1)C(OC(C)(C)C)=O)C(OC)=O

InChI:

InChI=1/C17H27N3O6/c1-16(2,3)25-14(22)19-12(13(21)24-7)8-11-9-20(10-18-11)15(23)26-17(4,5)6/h9-10,12H,8H2,1-7H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9849 kcal/mol

Physical Properties
Molecular Weight: 369.418 g/mol	logS: -3.15601	SlogP: 2.27507	Reactive groups: 0

Topological Properties
Globularity: 0.0551053	Sterimol/B1: 2.58407	Sterimol/B2: 2.95669	Sterimol/B3: 4.42603
Sterimol/B4: 10.2595	Sterimol/L: 16.5547

Surface and Volume Properties
Accessible surface: 677.238	Positive charged surface: 492.443	Negative charged surface: 184.795	Volume: 354.875
Hydrophobic surface: 463.921	Hydrophilic surface: 213.317

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: no related molecules available.