MMsINC Database Search


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MMsINC code: MMs02817042

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(n(c12)C(C)(C)C)C

InChI:

InChI=1/C16H16N2O2/c1-9-17-12-13(18(9)16(2,3)4)15(20)11-8-6-5-7-10(11)14(12)19/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.135 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.66299	SlogP: 3.03342	Reactive groups: 0

Topological Properties
Globularity: 0.0611892	Sterimol/B1: 2.75739	Sterimol/B2: 3.38094	Sterimol/B3: 3.60333
Sterimol/B4: 6.27809	Sterimol/L: 13.3204

Surface and Volume Properties
Accessible surface: 461.11	Positive charged surface: 268.874	Negative charged surface: 192.236	Volume: 258.375
Hydrophobic surface: 342.243	Hydrophilic surface: 118.867

Pharmacophoric Properties
Hydrogen bond donors: 0	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.