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MMsINC code: MMs00334347

Type: Ionized
Formula: C₂₁H₂₂FN₂O₂+

SMILES:

Fc1ccccc1COc1c(cccc1OC)C[NH2+]Cc1ccncc1

InChI:

InChI=1/C21H21FN2O2/c1-25-20-8-4-6-17(14-24-13-16-9-11-23-12-10-16)21(20)26-15-18-5-2-3-7-19(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)=63.4227 kcal/mol

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

Topological Properties
Globularity: 0.209053	Sterimol/B1: 2.22935	Sterimol/B2: 4.50771	Sterimol/B3: 6.43873
Sterimol/B4: 6.49256	Sterimol/L: 13.7656

Surface and Volume Properties
Accessible surface: 591.568	Positive charged surface: 429.327	Negative charged surface: 162.241	Volume: 350.125
Hydrophobic surface: 539.157	Hydrophilic surface: 52.411

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

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Parent related molecule:

MMs00334346
ASINEX-ZINC04413575