MMsINC Database Search


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

MMsINC code: MMs02215154

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OCc1ccccc1NCc1ccccc1

InChI:

InChI=1/C14H15NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-9,15-16H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7647 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -2.72026	SlogP: 3.3238	Reactive groups: 0

Topological Properties
Globularity: 0.0869188	Sterimol/B1: 3.61703	Sterimol/B2: 3.62033	Sterimol/B3: 4.70918
Sterimol/B4: 4.98911	Sterimol/L: 14.0119

Surface and Volume Properties
Accessible surface: 456.274	Positive charged surface: 279.43	Negative charged surface: 176.844	Volume: 224.875
Hydrophobic surface: 394.129	Hydrophilic surface: 62.145

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.