MMsINC Database Search


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MMsINC code: MMs02202879

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

OCCNC(=O)CCc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C13H16N2O2/c16-8-7-14-13(17)6-5-11-9-10-3-1-2-4-12(10)15-11/h1-4,9,15-16H,5-8H2,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9873 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -1.71468	SlogP: 1.20897	Reactive groups: 0

Topological Properties
Globularity: 0.0601169	Sterimol/B1: 2.3165	Sterimol/B2: 3.3135	Sterimol/B3: 4.37145
Sterimol/B4: 4.55128	Sterimol/L: 16.3174

Surface and Volume Properties
Accessible surface: 492.938	Positive charged surface: 335.696	Negative charged surface: 151.398	Volume: 233
Hydrophobic surface: 370.562	Hydrophilic surface: 122.376

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: no related molecules available.