MMsINC Database Search


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MMsINC code: MMs03317210

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(Nc1cc(NC(=O)C)ccc1)C(CC)C

InChI:

InChI=1/C13H18N2O2/c1-4-9(2)13(17)15-12-7-5-6-11(8-12)14-10(3)16/h5-9H,4H2,1-3H3,(H,14,16)(H,15,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4503 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.72254	SlogP: 2.6296	Reactive groups: 0

Topological Properties
Globularity: 0.0225198	Sterimol/B1: 2.8783	Sterimol/B2: 2.8961	Sterimol/B3: 3.68597
Sterimol/B4: 4.98268	Sterimol/L: 16.5554

Surface and Volume Properties
Accessible surface: 488.453	Positive charged surface: 316.388	Negative charged surface: 172.066	Volume: 239.125
Hydrophobic surface: 362.308	Hydrophilic surface: 126.145

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.