MMsINC Database Search


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

MMsINC code: MMs02366681

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(C\C=C\c1ccccc1)c1ccccc1N

InChI:

InChI=1/C16H15NO/c17-15-11-5-4-10-14(15)16(18)12-6-9-13-7-2-1-3-8-13/h1-11H,12,17H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0928 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.87976	SlogP: 3.555	Reactive groups: 0

Topological Properties
Globularity: 0.0373085	Sterimol/B1: 3.00681	Sterimol/B2: 3.02218	Sterimol/B3: 3.73034
Sterimol/B4: 4.47404	Sterimol/L: 16.4896

Surface and Volume Properties
Accessible surface: 489.238	Positive charged surface: 283.129	Negative charged surface: 206.109	Volume: 247.5
Hydrophobic surface: 408.4	Hydrophilic surface: 80.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.