MMsINC Database Search


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

MMsINC code: MMs03134079

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

[O-]c1ccc[nH+]c1CN1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c20-17-7-4-10-18-16(17)13-19-11-8-15(9-12-19)14-5-2-1-3-6-14/h1-8,10,20H,9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8413 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.33929	SlogP: 3.2002	Reactive groups: 0

Topological Properties
Globularity: 0.12525	Sterimol/B1: 2.93437	Sterimol/B2: 3.71946	Sterimol/B3: 4.37847
Sterimol/B4: 5.40459	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 515.368	Positive charged surface: 336.23	Negative charged surface: 179.138	Volume: 274.125
Hydrophobic surface: 426.94	Hydrophilic surface: 88.428

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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

MMs03134080
PUBCHEM-ZINC04559222