MMsINC Database Search


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MMsINC code: MMs02848687

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1c(c(nc1CNC(=O)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H16N2O2/c1-13(21)19-12-16-20-17(14-8-4-2-5-9-14)18(22-16)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8102 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.97508	SlogP: 3.9111	Reactive groups: 0

Topological Properties
Globularity: 0.0900612	Sterimol/B1: 2.518	Sterimol/B2: 4.59357	Sterimol/B3: 5.87715
Sterimol/B4: 6.11651	Sterimol/L: 14.8571

Surface and Volume Properties
Accessible surface: 560.973	Positive charged surface: 340.473	Negative charged surface: 220.5	Volume: 288.5
Hydrophobic surface: 468.575	Hydrophilic surface: 92.398

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.