MMsINC Database Search


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MMsINC code: MMs03184698

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(C(=O)NCCc1ccccc1)c1cccnc1)C(=O)C

InChI:

InChI=1/C17H18N2O3/c1-13(20)22-16(15-8-5-10-18-12-15)17(21)19-11-9-14-6-3-2-4-7-14/h2-8,10,12,16H,9,11H2,1H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0173 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.51777	SlogP: 2.14017	Reactive groups: 0

Topological Properties
Globularity: 0.0761354	Sterimol/B1: 2.39401	Sterimol/B2: 2.98113	Sterimol/B3: 4.05873
Sterimol/B4: 9.52095	Sterimol/L: 15.9173

Surface and Volume Properties
Accessible surface: 579.553	Positive charged surface: 363.783	Negative charged surface: 215.77	Volume: 295.25
Hydrophobic surface: 497.924	Hydrophilic surface: 81.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.