MMsINC Database Search


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

MMsINC code: MMs03409369

Type: Neutral
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C)c1cc2CC(n3c([n+](c4c3cc(OC)cc4)C)-c2cc1)CCCC

InChI:

InChI=1/C22H27N2O2/c1-5-6-7-16-12-15-13-17(25-3)8-10-19(15)22-23(2)20-11-9-18(26-4)14-21(20)24(16)22/h8-11,13-14,16H,5-7,12H2,1-4H3/q+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.503 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -6.09792	SlogP: 4.89207	Reactive groups: 0

Topological Properties
Globularity: 0.0253625	Sterimol/B1: 2.03685	Sterimol/B2: 2.90154	Sterimol/B3: 2.96622
Sterimol/B4: 11.629	Sterimol/L: 17.9124

Surface and Volume Properties
Accessible surface: 625.566	Positive charged surface: 487.301	Negative charged surface: 138.265	Volume: 358.125
Hydrophobic surface: 540.851	Hydrophilic surface: 84.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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.