MMsINC Database Search


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

MMsINC code: MMs00431678

Type: Neutral
Formula: C₂₁H₂₄N₃O+

SMILES:

O(C)c1ccc(cc1Cn1nc(cc1C)C)\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C21H24N3O/c1-16-13-17(2)24(22-16)15-19-14-18(9-11-21(19)25-4)8-10-20-7-5-6-12-23(20)3/h5-14H,15H2,1-4H3/q+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.277 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -3.17167	SlogP: 4.17734	Reactive groups: 0

Topological Properties
Globularity: 0.0639787	Sterimol/B1: 2.43047	Sterimol/B2: 4.98747	Sterimol/B3: 5.7279
Sterimol/B4: 6.40129	Sterimol/L: 17.9874

Surface and Volume Properties
Accessible surface: 636.062	Positive charged surface: 447.353	Negative charged surface: 188.708	Volume: 350.375
Hydrophobic surface: 564.507	Hydrophilic surface: 71.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.