MMsINC Database Search


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

MMsINC code: MMs03149266

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(\C=C\Nc1nccc(c1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16N2O/c1-12-3-5-14(6-4-12)15(19)8-10-18-16-11-13(2)7-9-17-16/h3-11H,1-2H3,(H,17,18)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6176 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -3.55412	SlogP: 3.50694	Reactive groups: 1

Topological Properties
Globularity: 0.00419978	Sterimol/B1: 2.5121	Sterimol/B2: 2.51509	Sterimol/B3: 4.01615
Sterimol/B4: 4.26025	Sterimol/L: 17.383

Surface and Volume Properties
Accessible surface: 524.852	Positive charged surface: 301.871	Negative charged surface: 222.981	Volume: 260.5
Hydrophobic surface: 443.642	Hydrophilic surface: 81.21

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03149267
PUBCHEM-ZINC04662915