MMsINC Database Search


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MMsINC code: MMs00075422

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O1c2c(-c3c(C1=O)c(nc(c3)CC(C)C)N)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7852 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -5.01116	SlogP: 3.06187	Reactive groups: 0

Topological Properties
Globularity: 0.0305822	Sterimol/B1: 2.66801	Sterimol/B2: 3.34884	Sterimol/B3: 4.57336
Sterimol/B4: 5.40871	Sterimol/L: 14.4868

Surface and Volume Properties
Accessible surface: 484.036	Positive charged surface: 296.571	Negative charged surface: 177.149	Volume: 258.625
Hydrophobic surface: 328.507	Hydrophilic surface: 155.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.