MMsINC Database Search


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MMsINC code: MMs01262982

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(CC(=O)NCC(=O)NCC)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0946 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.10761	SlogP: 0.3177	Reactive groups: 0

Topological Properties
Globularity: 0.00853885	Sterimol/B1: 2.37555	Sterimol/B2: 2.37567	Sterimol/B3: 3.8194
Sterimol/B4: 4.03074	Sterimol/L: 18.2941

Surface and Volume Properties
Accessible surface: 501.949	Positive charged surface: 333.667	Negative charged surface: 168.282	Volume: 232.25
Hydrophobic surface: 365.961	Hydrophilic surface: 135.988

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: no related molecules available.