MMsINC Database Search


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MMsINC code: MMs00262081

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

o1ccc(C)c1C(=O)NCCNC(=O)c1occc1C

InChI:

InChI=1/C14H16N2O4/c1-9-3-7-19-11(9)13(17)15-5-6-16-14(18)12-10(2)4-8-20-12/h3-4,7-8H,5-6H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6326 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -3.29556	SlogP: 1.64924	Reactive groups: 0

Topological Properties
Globularity: 0.00781663	Sterimol/B1: 2.51206	Sterimol/B2: 2.51353	Sterimol/B3: 2.87047
Sterimol/B4: 6.16644	Sterimol/L: 18.0018

Surface and Volume Properties
Accessible surface: 543.534	Positive charged surface: 328.945	Negative charged surface: 214.589	Volume: 264.375
Hydrophobic surface: 441.889	Hydrophilic surface: 101.645

Pharmacophoric Properties
Hydrogen bond donors: 2	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.