MMsINC Database Search


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

MMsINC code: MMs01937989

Type: Ionized
Formula: C₂₃H₂₈FN₂O₂+

SMILES:

Fc1ccccc1COc1ccc2c(cccc2)c1C[NH2+]CCNCC(O)C

InChI:

InChI=1/C23H27FN2O2/c1-17(27)14-25-12-13-26-15-21-20-8-4-2-6-18(20)10-11-23(21)28-16-19-7-3-5-9-22(19)24/h2-11,17,25-27H,12-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9753 kcal/mol

Physical Properties
Molecular Weight: 383.487 g/mol	logS: -4.98374	SlogP: 3.1245	Reactive groups: 0

Topological Properties
Globularity: 0.0446211	Sterimol/B1: 2.24828	Sterimol/B2: 3.90558	Sterimol/B3: 4.34022
Sterimol/B4: 9.67982	Sterimol/L: 17.826

Surface and Volume Properties
Accessible surface: 663.076	Positive charged surface: 437.429	Negative charged surface: 216.82	Volume: 389.875
Hydrophobic surface: 564.112	Hydrophilic surface: 98.964

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01937988
IBS-ZINC05307749