MMsINC Database Search


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

MMsINC code: MMs02230682

Type: Neutral
Formula: C₁₉H₁₉N₂O+

SMILES:

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

InChI:

InChI=1/C19H18N2O/c1-4-21-8-7-14-12(3)19-18(11(2)16(14)10-21)15-9-13(22)5-6-17(15)20-19/h5-10,22H,4H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6126 kcal/mol

Physical Properties
Molecular Weight: 291.374 g/mol	logS: -4.61047	SlogP: 4.37054	Reactive groups: 0

Topological Properties
Globularity: 0.0253439	Sterimol/B1: 2.05032	Sterimol/B2: 3.06068	Sterimol/B3: 3.76979
Sterimol/B4: 6.93382	Sterimol/L: 15.6286

Surface and Volume Properties
Accessible surface: 523.284	Positive charged surface: 332.692	Negative charged surface: 168.667	Volume: 293.75
Hydrophobic surface: 402.946	Hydrophilic surface: 120.338

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.