MMsINC Database Search


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

MMsINC code: MMs00502362

Type: Neutral
Formula: C₁₈H₁₆NO+

SMILES:

Oc1ccccc1\C=C\c1c2c([n+](cc1)C)cccc2

InChI:

InChI=1/C18H15NO/c1-19-13-12-14(16-7-3-4-8-17(16)19)10-11-15-6-2-5-9-18(15)20/h2-13H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.381 kcal/mol

Physical Properties
Molecular Weight: 262.332 g/mol	logS: -4.04182	SlogP: 3.8995	Reactive groups: 0

Topological Properties
Globularity: 0.00441768	Sterimol/B1: 2.18349	Sterimol/B2: 2.5133	Sterimol/B3: 2.8589
Sterimol/B4: 7.15501	Sterimol/L: 15.0471

Surface and Volume Properties
Accessible surface: 510.638	Positive charged surface: 309.833	Negative charged surface: 195.214	Volume: 270.5
Hydrophobic surface: 419.388	Hydrophilic surface: 91.25

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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: no related molecules available.