MMsINC Database Search


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

MMsINC code: MMs00173465

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)c1cccnc1)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C17H18N2O3/c1-12(2)14-7-3-4-8-15(14)19-16(20)11-22-17(21)13-6-5-9-18-10-13/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5636 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.69581	SlogP: 3.0005	Reactive groups: 0

Topological Properties
Globularity: 0.0318598	Sterimol/B1: 2.46595	Sterimol/B2: 2.55451	Sterimol/B3: 4.72614
Sterimol/B4: 7.21128	Sterimol/L: 16.8956

Surface and Volume Properties
Accessible surface: 563.189	Positive charged surface: 369.348	Negative charged surface: 193.841	Volume: 292.375
Hydrophobic surface: 435.863	Hydrophilic surface: 127.326

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.