MMsINC Database Search


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

MMsINC code: MMs00313728

Type: Ionized
Formula: C₂₁H₂₂FN₂O₂+

SMILES:

Fc1ccc(cc1)COc1c(cccc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C21H21FN2O2/c1-25-20-6-2-5-18(14-24-13-17-4-3-11-23-12-17)21(20)26-15-16-7-9-19(22)10-8-16/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)=66.3964 kcal/mol

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

Topological Properties
Globularity: 0.236708	Sterimol/B1: 2.35378	Sterimol/B2: 4.55519	Sterimol/B3: 5.57127
Sterimol/B4: 6.46794	Sterimol/L: 14.194

Surface and Volume Properties
Accessible surface: 587.789	Positive charged surface: 408.212	Negative charged surface: 179.577	Volume: 353.75
Hydrophobic surface: 546.195	Hydrophilic surface: 41.594

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:

MMs00313727
ASINEX-ZINC04168195