MMsINC Database Search


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MMsINC code: MMs00585501

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H16N2O3/c1-11-5-3-6-12(9-11)15(19)17-18-16(20)13-7-4-8-14(10-13)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.676 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.1077	SlogP: 2.07842	Reactive groups: 0

Topological Properties
Globularity: 0.00344266	Sterimol/B1: 2.3789	Sterimol/B2: 2.5124	Sterimol/B3: 3.16257
Sterimol/B4: 5.70335	Sterimol/L: 19.053

Surface and Volume Properties
Accessible surface: 544.722	Positive charged surface: 317.343	Negative charged surface: 227.379	Volume: 275.75
Hydrophobic surface: 438.752	Hydrophilic surface: 105.97

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.