MMsINC Database Search


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MMsINC code: MMs00561993

Type: Neutral
Formula: C₁₇H₂₀N₄O₅

SMILES:

O=C1N(C(=O)CC1N1CCN(CC1)CC(=O)N)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H20N4O5/c18-14(22)10-19-5-7-20(8-6-19)13-9-15(23)21(16(13)24)12-3-1-11(2-4-12)17(25)26/h1-4,13H,5-10H2,(H2,18,22)(H,25,26)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.811 kcal/mol

Physical Properties
Molecular Weight: 360.37 g/mol	logS: -2.09163	SlogP: -0.8804	Reactive groups: 0

Topological Properties
Globularity: 0.0874685	Sterimol/B1: 2.54432	Sterimol/B2: 5.19072	Sterimol/B3: 5.25685
Sterimol/B4: 5.62504	Sterimol/L: 16.6281

Surface and Volume Properties
Accessible surface: 585.839	Positive charged surface: 386.921	Negative charged surface: 198.918	Volume: 319
Hydrophobic surface: 322.68	Hydrophilic surface: 263.159

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.