MMsINC Database Search


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

MMsINC code: MMs01603059

Type: Neutral
Formula: C₁₈H₁₆NO+

SMILES:

Oc1ccc(cc1)\C=C\c1[n+](c2c(cc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.767 kcal/mol

Physical Properties
Molecular Weight: 262.332 g/mol	logS: -3.88129	SlogP: 3.8995	Reactive groups: 0

Topological Properties
Globularity: 0.00442973	Sterimol/B1: 2.10643	Sterimol/B2: 2.45704	Sterimol/B3: 2.52347
Sterimol/B4: 6.61435	Sterimol/L: 17.0094

Surface and Volume Properties
Accessible surface: 501.638	Positive charged surface: 288.306	Negative charged surface: 208.325	Volume: 267.75
Hydrophobic surface: 418.148	Hydrophilic surface: 83.49

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.