MMsINC Database Search


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

MMsINC code: MMs02433131

Type: Neutral
Formula: C₁₈H₁₆NO+

SMILES:

Oc1c2c(cccc2)c(cc1)\C=C/c1[n+](cccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.625 kcal/mol

Physical Properties
Molecular Weight: 262.332 g/mol	logS: -3.91249	SlogP: 3.8995	Reactive groups: 0

Topological Properties
Globularity: 0.164581	Sterimol/B1: 2.56075	Sterimol/B2: 3.33159	Sterimol/B3: 5.03403
Sterimol/B4: 6.10964	Sterimol/L: 13.3961

Surface and Volume Properties
Accessible surface: 469.547	Positive charged surface: 300.683	Negative charged surface: 162.787	Volume: 267.875
Hydrophobic surface: 395.286	Hydrophilic surface: 74.261

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.