MMsINC Database Search


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MMsINC code: MMs00485025

Type: Neutral
Formula: C₁₃H₁₄N₂O₂

SMILES:

OCC(N)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8128 kcal/mol

Physical Properties
Molecular Weight: 230.267 g/mol	logS: -2.95367	SlogP: 1.0979	Reactive groups: 0

Topological Properties
Globularity: 0.0412951	Sterimol/B1: 3.06947	Sterimol/B2: 3.58837	Sterimol/B3: 3.92432
Sterimol/B4: 4.35692	Sterimol/L: 14.9937

Surface and Volume Properties
Accessible surface: 461.3	Positive charged surface: 279.299	Negative charged surface: 170.93	Volume: 224.125
Hydrophobic surface: 319.232	Hydrophilic surface: 142.068

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00485026
BACHEM-ZINC04899555