MMsINC Database Search


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

MMsINC code: MMs03903616

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

Oc1ccccc1N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C19H22N2O/c22-19-11-5-4-10-18(19)21-15-13-20(14-16-21)12-6-9-17-7-2-1-3-8-17/h1-11,22H,12-16H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.533 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.27079	SlogP: 3.2276	Reactive groups: 0

Topological Properties
Globularity: 0.0636647	Sterimol/B1: 2.45325	Sterimol/B2: 3.49425	Sterimol/B3: 3.77897
Sterimol/B4: 5.88806	Sterimol/L: 17.784

Surface and Volume Properties
Accessible surface: 580.866	Positive charged surface: 378.653	Negative charged surface: 202.213	Volume: 310.375
Hydrophobic surface: 507.026	Hydrophilic surface: 73.84

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

MMs03903617
PUBCHEM-ZINC06923287