MMsINC Database Search


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MMsINC code: MMs00273244

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C1N(CC(C1)C(=O)NCCO)c1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-7-6-14-13(18)10-8-12(17)15(9-10)11-4-2-1-3-5-11/h1-5,10,16H,6-9H2,(H,14,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9322 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.23825	SlogP: 0.148	Reactive groups: 0

Topological Properties
Globularity: 0.111367	Sterimol/B1: 2.33794	Sterimol/B2: 3.50297	Sterimol/B3: 4.39514
Sterimol/B4: 5.08114	Sterimol/L: 14.9032

Surface and Volume Properties
Accessible surface: 479.222	Positive charged surface: 321.399	Negative charged surface: 157.823	Volume: 238.875
Hydrophobic surface: 357.804	Hydrophilic surface: 121.418

Pharmacophoric Properties
Hydrogen bond donors: 2	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.