MMsINC Database Search


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

MMsINC code: MMs00799575

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O(CC=C)c1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H16N2O2/c1-2-10-20-15-7-5-14(6-8-15)16(19)18-12-13-4-3-9-17-11-13/h2-9,11H,1,10,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0172 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.58738	SlogP: 2.8428	Reactive groups: 0

Topological Properties
Globularity: 0.0365447	Sterimol/B1: 2.59913	Sterimol/B2: 3.13939	Sterimol/B3: 4.06286
Sterimol/B4: 7.02103	Sterimol/L: 17.1676

Surface and Volume Properties
Accessible surface: 541.648	Positive charged surface: 340.467	Negative charged surface: 201.181	Volume: 270.625
Hydrophobic surface: 411.243	Hydrophilic surface: 130.405

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.