MMsINC Database Search


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

MMsINC code: MMs01209167

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)COC)ccc1)C

InChI:

InChI=1/C17H16N2O3/c1-11-6-7-14-15(8-11)22-17(19-14)12-4-3-5-13(9-12)18-16(20)10-21-2/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2285 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -5.5192	SlogP: 3.38812	Reactive groups: 0

Topological Properties
Globularity: 0.0100439	Sterimol/B1: 2.44107	Sterimol/B2: 2.79214	Sterimol/B3: 4.40891
Sterimol/B4: 7.30736	Sterimol/L: 17.4404

Surface and Volume Properties
Accessible surface: 568.521	Positive charged surface: 378.123	Negative charged surface: 190.398	Volume: 286.625
Hydrophobic surface: 473.566	Hydrophilic surface: 94.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.