MMsINC Database Search


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MMsINC code: MMs00591230

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H16N2O3/c1-11-4-3-5-13(10-11)16(20)18-17-15(19)12-6-8-14(21-2)9-7-12/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)=88.7361 kcal/mol

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

Topological Properties
Globularity: 0.00361488	Sterimol/B1: 2.36762	Sterimol/B2: 2.37655	Sterimol/B3: 2.51232
Sterimol/B4: 6.1205	Sterimol/L: 18.7285

Surface and Volume Properties
Accessible surface: 543.147	Positive charged surface: 317.235	Negative charged surface: 225.912	Volume: 273.125
Hydrophobic surface: 437.318	Hydrophilic surface: 105.829

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.