MMsINC Database Search


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MMsINC code: MMs00610420

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C(C(=O)NCc1cccnc1)C)c1ccccc1C

InChI:

InChI=1/C16H18N2O2/c1-12-6-3-4-8-15(12)20-13(2)16(19)18-11-14-7-5-9-17-10-14/h3-10,13H,11H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6137 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.60527	SlogP: 2.74012	Reactive groups: 0

Topological Properties
Globularity: 0.0686984	Sterimol/B1: 1.969	Sterimol/B2: 3.43035	Sterimol/B3: 4.33031
Sterimol/B4: 6.8326	Sterimol/L: 16.6553

Surface and Volume Properties
Accessible surface: 539.064	Positive charged surface: 355.386	Negative charged surface: 183.678	Volume: 272.375
Hydrophobic surface: 455	Hydrophilic surface: 84.064

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.