MMsINC Database Search


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

MMsINC code: MMs00334345

Type: Ionized
Formula: C₂₁H₂₂FN₂O₂+

SMILES:

Fc1ccccc1COc1ccc(cc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C21H21FN2O2/c1-25-21-12-17(14-24-13-16-8-10-23-11-9-16)6-7-20(21)26-15-18-4-2-3-5-19(18)22/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)=75.5765 kcal/mol

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

Topological Properties
Globularity: 0.0631971	Sterimol/B1: 2.28294	Sterimol/B2: 3.89431	Sterimol/B3: 4.46032
Sterimol/B4: 7.84796	Sterimol/L: 19.4682

Surface and Volume Properties
Accessible surface: 670.7	Positive charged surface: 465.95	Negative charged surface: 204.751	Volume: 351.75
Hydrophobic surface: 615.566	Hydrophilic surface: 55.134

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:

MMs00334344
ASINEX-ZINC04413574