MMsINC Database Search


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MMsINC code: MMs01978996

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(=O)CCC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C12H16N2O3/c1-14(2)10-5-3-9(4-6-10)13-11(15)7-8-12(16)17/h3-6H,7-8H2,1-2H3,(H,13,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4031 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.27406	SlogP: 1.5559	Reactive groups: 0

Topological Properties
Globularity: 0.0189163	Sterimol/B1: 1.99165	Sterimol/B2: 2.6823	Sterimol/B3: 2.98084
Sterimol/B4: 5.92775	Sterimol/L: 16.5942

Surface and Volume Properties
Accessible surface: 476.79	Positive charged surface: 346.686	Negative charged surface: 130.104	Volume: 228.5
Hydrophobic surface: 334.389	Hydrophilic surface: 142.401

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01978997
IFLAB-ZINC00473981