MMsINC Database Search


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

MMsINC code: MMs00597878

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc(N)ccc1

InChI:

InChI=1/C14H14N2O/c1-10-5-7-13(8-6-10)16-14(17)11-3-2-4-12(15)9-11/h2-9H,15H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4231 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.54967	SlogP: 2.82952	Reactive groups: 0

Topological Properties
Globularity: 0.0153598	Sterimol/B1: 2.56983	Sterimol/B2: 2.58853	Sterimol/B3: 3.30765
Sterimol/B4: 4.67089	Sterimol/L: 15.362

Surface and Volume Properties
Accessible surface: 465.885	Positive charged surface: 277.615	Negative charged surface: 188.27	Volume: 228.875
Hydrophobic surface: 366.175	Hydrophilic surface: 99.71

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.