MMsINC Database Search


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

MMsINC code: MMs03449682

Type: Neutral
Formula: C₂₃H₂₁N₂O+

SMILES:

Oc1c2ncccc2c(cc1\C=C\c1[n+](c2c(cc(cc2)C)cc1)C)C

InChI:

InChI=1/C23H20N2O/c1-15-6-11-21-17(13-15)7-9-19(25(21)3)10-8-18-14-16(2)20-5-4-12-24-22(20)23(18)26/h4-14H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.056 kcal/mol

Physical Properties
Molecular Weight: 341.434 g/mol	logS: -5.41767	SlogP: 5.06454	Reactive groups: 0

Topological Properties
Globularity: 0.00553165	Sterimol/B1: 2.32902	Sterimol/B2: 2.4958	Sterimol/B3: 4.1581
Sterimol/B4: 5.14388	Sterimol/L: 19.6847

Surface and Volume Properties
Accessible surface: 610.344	Positive charged surface: 377.332	Negative charged surface: 222.312	Volume: 346.875
Hydrophobic surface: 518.948	Hydrophilic surface: 91.396

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.