MMsINC Database Search


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

MMsINC code: MMs02418644

Type: Neutral
Formula: C₁₉H₁₈NO+

SMILES:

Oc1cc(ccc1)\C=C/c1[n+](c2c(cc1)cccc2)CC

InChI:

InChI=1/C19H17NO/c1-2-20-17(12-10-15-6-5-8-18(21)14-15)13-11-16-7-3-4-9-19(16)20/h3-14H,2H2,1H3/p+1/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.548 kcal/mol

Physical Properties
Molecular Weight: 276.359 g/mol	logS: -4.2085	SlogP: 4.2896	Reactive groups: 0

Topological Properties
Globularity: 0.381042	Sterimol/B1: 2.21397	Sterimol/B2: 2.72758	Sterimol/B3: 6.39662
Sterimol/B4: 7.7025	Sterimol/L: 12.8079

Surface and Volume Properties
Accessible surface: 496.631	Positive charged surface: 305.379	Negative charged surface: 188.634	Volume: 286
Hydrophobic surface: 418.995	Hydrophilic surface: 77.636

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.