MMsINC Database Search


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

MMsINC code: MMs00691232

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C20H26N2O/c1-3-23-19-10-8-18(9-11-19)16-21-12-14-22(15-13-21)20-7-5-4-6-17(20)2/h4-11H,3,12-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.453 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.64059	SlogP: 2.56522	Reactive groups: 0

Topological Properties
Globularity: 0.0609481	Sterimol/B1: 3.44212	Sterimol/B2: 3.48752	Sterimol/B3: 4.01984
Sterimol/B4: 5.69896	Sterimol/L: 19.4104

Surface and Volume Properties
Accessible surface: 613.131	Positive charged surface: 442.984	Negative charged surface: 170.148	Volume: 339.75
Hydrophobic surface: 558.053	Hydrophilic surface: 55.078

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00691231
CHEMBRIDGE-ZINC01227458