MMsINC Database Search


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MMsINC code: MMs00072517

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

O=C1N(CC(C1)C(O)=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0836 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.19147	SlogP: 1.1901	Reactive groups: 0

Topological Properties
Globularity: 0.0209244	Sterimol/B1: 2.14615	Sterimol/B2: 2.57693	Sterimol/B3: 3.09697
Sterimol/B4: 5.82447	Sterimol/L: 15.5126

Surface and Volume Properties
Accessible surface: 468.763	Positive charged surface: 331.081	Negative charged surface: 137.682	Volume: 237.875
Hydrophobic surface: 340.059	Hydrophilic surface: 128.704

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

MMs00072518
ASINEX-ZINC00087096