MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00084831

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3C)ccc1O)cccc2

InChI:

InChI=1/C21H16N2O3/c1-13-6-2-3-7-15(13)20(25)22-14-10-11-18(24)16(12-14)21-23-17-8-4-5-9-19(17)26-21/h2-12,24H,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.473 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -6.78251	SlogP: 4.76112	Reactive groups: 0

Topological Properties
Globularity: 0.0136662	Sterimol/B1: 2.55662	Sterimol/B2: 2.65672	Sterimol/B3: 3.45571
Sterimol/B4: 8.79863	Sterimol/L: 18.1367

Surface and Volume Properties
Accessible surface: 599.778	Positive charged surface: 350.182	Negative charged surface: 249.596	Volume: 323.875
Hydrophobic surface: 498.896	Hydrophilic surface: 100.882

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.