MMsINC Database Search


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MMsINC code: MMs01001615

Type: Neutral
Formula: C₁₈H₁₉N₃O₅

SMILES:

O=C1N(N=Cc2c1n(c1c2cccc1)CC(OCC)=O)CC(OCC)=O

InChI:

InChI=1/C18H19N3O5/c1-3-25-15(22)10-20-14-8-6-5-7-12(14)13-9-19-21(18(24)17(13)20)11-16(23)26-4-2/h5-9H,3-4,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6497 kcal/mol

Physical Properties
Molecular Weight: 357.366 g/mol	logS: -3.59425	SlogP: 1.8236	Reactive groups: 1

Topological Properties
Globularity: 0.0687386	Sterimol/B1: 2.17301	Sterimol/B2: 3.07111	Sterimol/B3: 3.7377
Sterimol/B4: 11.3784	Sterimol/L: 16.7479

Surface and Volume Properties
Accessible surface: 633.063	Positive charged surface: 424.036	Negative charged surface: 203.819	Volume: 329.125
Hydrophobic surface: 451.516	Hydrophilic surface: 181.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.