MMsINC Database Search


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MMsINC code: MMs02086755

Type: Neutral
Formula: C₁₃H₁₉N₃O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C13H19N3O3/c1-9-4-2-3-5-10(9)16-12(17)8-11(13(18)19)15-7-6-14/h2-5,11,15H,6-8,14H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2718 kcal/mol

Physical Properties
Molecular Weight: 265.313 g/mol	logS: -1.0835	SlogP: 0.32512	Reactive groups: 0

Topological Properties
Globularity: 0.0353341	Sterimol/B1: 2.85672	Sterimol/B2: 2.88882	Sterimol/B3: 4.06512
Sterimol/B4: 6.56596	Sterimol/L: 14.1965

Surface and Volume Properties
Accessible surface: 517.783	Positive charged surface: 356.903	Negative charged surface: 160.88	Volume: 257.75
Hydrophobic surface: 328.009	Hydrophilic surface: 189.774

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.