MMsINC Database Search


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

MMsINC code: MMs02809067

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

Oc1ccccc1NC(=O)C1CC(=O)N(C1)c1ccccc1

InChI:

InChI=1/C17H16N2O3/c20-15-9-5-4-8-14(15)18-17(22)12-10-16(21)19(11-12)13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,18,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1715 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.9027	SlogP: 2.3838	Reactive groups: 0

Topological Properties
Globularity: 0.11874	Sterimol/B1: 3.21912	Sterimol/B2: 3.27595	Sterimol/B3: 4.84245
Sterimol/B4: 6.25605	Sterimol/L: 15.2956

Surface and Volume Properties
Accessible surface: 535.641	Positive charged surface: 312.347	Negative charged surface: 223.293	Volume: 280.125
Hydrophobic surface: 426.868	Hydrophilic surface: 108.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.