MMsINC Database Search


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MMsINC code: MMs01969194

Type: Neutral
Formula: C₁₇H₁₉N₃O₆

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)NCC(=O)NCCO)C(=O)c1c2)CC

InChI:

InChI=1/C17H19N3O6/c1-2-20-8-11(17(24)19-7-15(22)18-3-4-21)16(23)10-5-13-14(6-12(10)20)26-9-25-13/h5-6,8,21H,2-4,7,9H2,1H3,(H,18,22)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8813 kcal/mol

Physical Properties
Molecular Weight: 361.354 g/mol	logS: -2.47311	SlogP: -0.4535	Reactive groups: 1

Topological Properties
Globularity: 0.0167363	Sterimol/B1: 2.05041	Sterimol/B2: 2.2502	Sterimol/B3: 3.66813
Sterimol/B4: 8.59098	Sterimol/L: 18.5272

Surface and Volume Properties
Accessible surface: 612.489	Positive charged surface: 438.301	Negative charged surface: 174.189	Volume: 319.625
Hydrophobic surface: 353.841	Hydrophilic surface: 258.648

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: no related molecules available.