MMsINC Database Search


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

MMsINC code: MMs02207813

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

[O-][N+](=Nc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O/c1-11-3-7-13(8-4-11)15-16(17)14-9-5-12(2)6-10-14/h3-10H,1-2H3/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.573 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -4.55881	SlogP: 4.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0114427	Sterimol/B1: 2.55884	Sterimol/B2: 2.61599	Sterimol/B3: 3.61525
Sterimol/B4: 4.1317	Sterimol/L: 15.9122

Surface and Volume Properties
Accessible surface: 466.43	Positive charged surface: 249.774	Negative charged surface: 216.656	Volume: 233.125
Hydrophobic surface: 439.572	Hydrophilic surface: 26.858

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.