MMsINC Database Search


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

MMsINC code: MMs01934234

Type: Ionized
Formula: C₂₂H₂₆FN₂O₂+

SMILES:

Fc1ccc(cc1)COc1ccc2c(cccc2)c1C[NH2+]CCNCCO

InChI:

InChI=1/C22H25FN2O2/c23-19-8-5-17(6-9-19)16-27-22-10-7-18-3-1-2-4-20(18)21(22)15-25-12-11-24-13-14-26/h1-10,24-26H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7642 kcal/mol

Physical Properties
Molecular Weight: 369.46 g/mol	logS: -4.65653	SlogP: 2.736	Reactive groups: 0

Topological Properties
Globularity: 0.0473056	Sterimol/B1: 3.46362	Sterimol/B2: 3.49628	Sterimol/B3: 3.88914
Sterimol/B4: 6.47464	Sterimol/L: 17.5579

Surface and Volume Properties
Accessible surface: 633.477	Positive charged surface: 422.347	Negative charged surface: 200.192	Volume: 375.25
Hydrophobic surface: 544.068	Hydrophilic surface: 89.409

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01934233
IBS-ZINC05246706