MMsINC Database Search


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MMsINC code: MMs00585812

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)NNC(=O)Cc1ccccc1

InChI:

InChI=1/C16H16N2O3/c1-21-14-9-7-13(8-10-14)16(20)18-17-15(19)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5711 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.69525	SlogP: 1.69887	Reactive groups: 0

Topological Properties
Globularity: 0.0340332	Sterimol/B1: 1.969	Sterimol/B2: 3.61689	Sterimol/B3: 3.61867
Sterimol/B4: 6.76361	Sterimol/L: 17.7304

Surface and Volume Properties
Accessible surface: 546.043	Positive charged surface: 334.059	Negative charged surface: 211.984	Volume: 274.75
Hydrophobic surface: 441.411	Hydrophilic surface: 104.632

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.