MMsINC Database Search


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MMsINC code: MMs02685182

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

Oc1c(cccc1C)C(=O)NNC(=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8582 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.85584	SlogP: 2.08384	Reactive groups: 0

Topological Properties
Globularity: 0.0045259	Sterimol/B1: 2.51009	Sterimol/B2: 2.58656	Sterimol/B3: 3.07725
Sterimol/B4: 5.2974	Sterimol/L: 18.1638

Surface and Volume Properties
Accessible surface: 536.59	Positive charged surface: 297.375	Negative charged surface: 239.215	Volume: 273.25
Hydrophobic surface: 411.765	Hydrophilic surface: 124.825

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: no related molecules available.