MMsINC Database Search


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MMsINC code: MMs02819345

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)Cc1cccnc1)C

InChI:

InChI=1/C16H16N2O3/c1-21-16(20)14(10-12-6-5-9-17-11-12)18-15(19)13-7-3-2-4-8-13/h2-9,11,14H,10H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3586 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.51041	SlogP: 1.59567	Reactive groups: 0

Topological Properties
Globularity: 0.133783	Sterimol/B1: 2.21972	Sterimol/B2: 3.42496	Sterimol/B3: 3.92739
Sterimol/B4: 10.371	Sterimol/L: 13.8218

Surface and Volume Properties
Accessible surface: 533.935	Positive charged surface: 346.968	Negative charged surface: 186.966	Volume: 275
Hydrophobic surface: 456.156	Hydrophilic surface: 77.779

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.