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MMsINC code: MMs00137136

Type: Neutral
Formula: C₁₆H₂₁N₃O₅

SMILES:

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

InChI:

InChI=1/C16H21N3O5/c1-19(2)6-5-17-15(21)13-14(20)9-7-11(23-3)12(24-4)8-10(9)18-16(13)22/h7-8H,5-6H2,1-4H3,(H,17,21)(H2,18,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0206 kcal/mol

Physical Properties
Molecular Weight: 335.36 g/mol	logS: -2.07008	SlogP: 0.6028	Reactive groups: 0

Topological Properties
Globularity: 0.0441554	Sterimol/B1: 3.50763	Sterimol/B2: 4.30105	Sterimol/B3: 4.94804
Sterimol/B4: 5.78308	Sterimol/L: 18.5804

Surface and Volume Properties
Accessible surface: 602.903	Positive charged surface: 485.599	Negative charged surface: 117.304	Volume: 310.75
Hydrophobic surface: 443.499	Hydrophilic surface: 159.404

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00137137
ASINEX-ZINC00488554