MMsINC Database Search


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MMsINC code: MMs02283901

Type: Neutral
Formula: C₁₅H₁₉N₃O₅

SMILES:

OC1CC(N(C1)C(OCc1ccccc1)=O)C(=O)NCC(=O)N

InChI:

InChI=1/C15H19N3O5/c16-13(20)7-17-14(21)12-6-11(19)8-18(12)15(22)23-9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2,(H2,16,20)(H,17,21)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.99 kcal/mol

Physical Properties
Molecular Weight: 321.333 g/mol	logS: -2.10104	SlogP: -0.3737	Reactive groups: 0

Topological Properties
Globularity: 0.0599399	Sterimol/B1: 3.29527	Sterimol/B2: 3.63927	Sterimol/B3: 4.07659
Sterimol/B4: 6.82054	Sterimol/L: 18.0281

Surface and Volume Properties
Accessible surface: 594.588	Positive charged surface: 394.981	Negative charged surface: 199.607	Volume: 292.375
Hydrophobic surface: 358.963	Hydrophilic surface: 235.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.