MMsINC Database Search


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

MMsINC code: MMs02181890

Type: Neutral
Formula: C₁₈H₁₈NO₂+

SMILES:

O(C)c1cc2c(cc1O)c(c[n+](c2)C)Cc1ccccc1

InChI:

InChI=1/C18H17NO2/c1-19-11-14(8-13-6-4-3-5-7-13)16-10-17(20)18(21-2)9-15(16)12-19/h3-7,9-12H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.933 kcal/mol

Physical Properties
Molecular Weight: 280.347 g/mol	logS: -3.3656	SlogP: 3.32847	Reactive groups: 0

Topological Properties
Globularity: 0.114289	Sterimol/B1: 2.09707	Sterimol/B2: 3.29601	Sterimol/B3: 4.14385
Sterimol/B4: 9.3105	Sterimol/L: 14.1641

Surface and Volume Properties
Accessible surface: 521.266	Positive charged surface: 382.583	Negative charged surface: 129.188	Volume: 281.5
Hydrophobic surface: 417.39	Hydrophilic surface: 103.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.