MMsINC Database Search


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

MMsINC code: MMs00602749

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c1-18-15-9-8-14(16(10-15)19-2)12-17-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9372 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.35442	SlogP: 3.5893	Reactive groups: 0

Topological Properties
Globularity: 0.0820216	Sterimol/B1: 2.96449	Sterimol/B2: 3.705	Sterimol/B3: 4.79642
Sterimol/B4: 5.48591	Sterimol/L: 15.8129

Surface and Volume Properties
Accessible surface: 519.438	Positive charged surface: 377.597	Negative charged surface: 141.841	Volume: 265
Hydrophobic surface: 483.879	Hydrophilic surface: 35.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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.