MMsINC Database Search


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

MMsINC code: MMs02814454

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

Oc1cc2c3c(n(c2cc1)C)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C19H18N2O/c1-11-16-10-20(3)8-7-14(16)12(2)19-18(11)15-9-13(22)5-6-17(15)21(19)4/h5-10H,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.911 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.17727	SlogP: 4.35004	Reactive groups: 0

Topological Properties
Globularity: 0.0154915	Sterimol/B1: 1.969	Sterimol/B2: 2.49899	Sterimol/B3: 2.51675
Sterimol/B4: 8.0407	Sterimol/L: 15.0304

Surface and Volume Properties
Accessible surface: 517.693	Positive charged surface: 350.266	Negative charged surface: 143.923	Volume: 294.125
Hydrophobic surface: 412.571	Hydrophilic surface: 105.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.