MMsINC Database Search


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

MMsINC code: MMs02818679

Type: Neutral
Formula: C₂₂H₂₄N₃O₂+

SMILES:

O(C(=O)N(c1ccccc1)c1ccccc1)c1cccnc1C[N+](C)(C)C

InChI:

InChI=1/C22H24N3O2/c1-25(2,3)17-20-21(15-10-16-23-20)27-22(26)24(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-16H,17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.314 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -3.74984	SlogP: 4.8913	Reactive groups: 0

Topological Properties
Globularity: 0.266654	Sterimol/B1: 3.50895	Sterimol/B2: 5.46814	Sterimol/B3: 5.85701
Sterimol/B4: 5.90304	Sterimol/L: 13.9572

Surface and Volume Properties
Accessible surface: 613.772	Positive charged surface: 410.87	Negative charged surface: 202.902	Volume: 364.875
Hydrophobic surface: 541.698	Hydrophilic surface: 72.074

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.