MMsINC Database Search


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

MMsINC code: MMs02405016

Type: Neutral
Formula: C₁₈H₁₇N₂O+

SMILES:

O\N=C(\C[n+]1ccc(cc1)C)/c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H16N2O/c1-14-8-10-20(11-9-14)13-18(19-21)17-7-6-15-4-2-3-5-16(15)12-17/h2-12H,13H2,1H3/p+1/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.054 kcal/mol

Physical Properties
Molecular Weight: 277.347 g/mol	logS: -4.26263	SlogP: 3.58062	Reactive groups: 0

Topological Properties
Globularity: 0.038878	Sterimol/B1: 3.62194	Sterimol/B2: 3.62243	Sterimol/B3: 3.66576
Sterimol/B4: 4.82644	Sterimol/L: 17.4824

Surface and Volume Properties
Accessible surface: 522.879	Positive charged surface: 332.256	Negative charged surface: 179.552	Volume: 280.75
Hydrophobic surface: 448.786	Hydrophilic surface: 74.093

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.