MMsINC Database Search


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MMsINC code: MMs01243181

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1)C(NNC(=O)c1ccccc1)=C

InChI:

InChI=1/C16H16N2O2/c1-12(14-9-6-10-15(11-14)20-2)17-18-16(19)13-7-4-3-5-8-13/h3-11,17H,1H2,2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3267 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.60836	SlogP: 2.6005	Reactive groups: 1

Topological Properties
Globularity: 0.00210298	Sterimol/B1: 2.37441	Sterimol/B2: 2.37471	Sterimol/B3: 3.26205
Sterimol/B4: 5.13961	Sterimol/L: 18.2465

Surface and Volume Properties
Accessible surface: 526.138	Positive charged surface: 296.421	Negative charged surface: 229.717	Volume: 268.125
Hydrophobic surface: 428.562	Hydrophilic surface: 97.576

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.