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MMsINC code: MMs00427415

Type: Ionized
Formula: C₂₁H₂₂FN₂O₂+

SMILES:

Fc1ccccc1COc1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4431 kcal/mol

Physical Properties
Molecular Weight: 353.417 g/mol	logS: -3.92731	SlogP: 3.8711	Reactive groups: 0

Topological Properties
Globularity: 0.0754487	Sterimol/B1: 2.38777	Sterimol/B2: 2.52425	Sterimol/B3: 5.94504
Sterimol/B4: 7.47003	Sterimol/L: 20.3479

Surface and Volume Properties
Accessible surface: 669.307	Positive charged surface: 460.42	Negative charged surface: 208.887	Volume: 351.375
Hydrophobic surface: 629.255	Hydrophilic surface: 40.052

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:

MMs00427414
ASINEX-ZINC04998073