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MMsINC code: MMs01779780

Type: Neutral
Formula: C₁₆H₂₁N₃O₆

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCNCCO)=C2O)cc1OC

InChI:

InChI=1/C16H21N3O6/c1-24-11-7-9-10(8-12(11)25-2)19-16(23)13(14(9)21)15(22)18-4-3-17-5-6-20/h7-8,17,20H,3-6H2,1-2H3,(H,18,22)(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4025 kcal/mol

Physical Properties
Molecular Weight: 351.359 g/mol	logS: -1.73659	SlogP: -0.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0340246	Sterimol/B1: 2.32177	Sterimol/B2: 3.49123	Sterimol/B3: 4.04415
Sterimol/B4: 8.73069	Sterimol/L: 19.8465

Surface and Volume Properties
Accessible surface: 627.049	Positive charged surface: 486.275	Negative charged surface: 140.774	Volume: 318.25
Hydrophobic surface: 401.773	Hydrophilic surface: 225.276

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01779781
IBS-ZINC01885746