MMsINC Database Search


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MMsINC code: MMs01990322

Type: Neutral
Formula: C₁₃H₁₆N₂O₃

SMILES:

OC(=O)c1cc(N2CCN(CC2)C(=O)C)ccc1

InChI:

InChI=1/C13H16N2O3/c1-10(16)14-5-7-15(8-6-14)12-4-2-3-11(9-12)13(17)18/h2-4,9H,5-8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.445 kcal/mol

Physical Properties
Molecular Weight: 248.282 g/mol	logS: -1.50447	SlogP: 1.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0523675	Sterimol/B1: 2.53114	Sterimol/B2: 3.19213	Sterimol/B3: 4.2972
Sterimol/B4: 5.43832	Sterimol/L: 14.8754

Surface and Volume Properties
Accessible surface: 460.605	Positive charged surface: 304.004	Negative charged surface: 156.601	Volume: 234.25
Hydrophobic surface: 313.236	Hydrophilic surface: 147.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01990323
IFLAB-ZINC02457209