MMsINC Database Search


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

MMsINC code: MMs00334343

Type: Ionized
Formula: C₂₁H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C21H21FN2O2/c1-25-21-12-18(14-24-13-16-8-10-23-11-9-16)4-7-20(21)26-15-17-2-5-19(22)6-3-17/h2-12,24H,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9932 kcal/mol

Physical Properties
Molecular Weight: 353.417 g/mol	logS: -3.77439	SlogP: 3.8711	Reactive groups: 0

Topological Properties
Globularity: 0.0827228	Sterimol/B1: 2.33562	Sterimol/B2: 2.90819	Sterimol/B3: 5.67092
Sterimol/B4: 7.42255	Sterimol/L: 19.3381

Surface and Volume Properties
Accessible surface: 665.649	Positive charged surface: 465.513	Negative charged surface: 200.135	Volume: 350.75
Hydrophobic surface: 607.987	Hydrophilic surface: 57.662

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00334342
ASINEX-ZINC04413572