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MMsINC code: MMs00313726

Type: Ionized
Formula: C₂₁H₂₂FN₂O₂+

SMILES:

Fc1ccccc1COc1c(cccc1OC)C[NH2+]Cc1cccnc1

InChI:

InChI=1/C21H21FN2O2/c1-25-20-10-4-8-17(14-24-13-16-6-5-11-23-12-16)21(20)26-15-18-7-2-3-9-19(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)=63.4977 kcal/mol

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

Topological Properties
Globularity: 0.238579	Sterimol/B1: 2.24039	Sterimol/B2: 4.07739	Sterimol/B3: 6.06411
Sterimol/B4: 6.72406	Sterimol/L: 14.0256

Surface and Volume Properties
Accessible surface: 590.279	Positive charged surface: 419.8	Negative charged surface: 170.479	Volume: 351.875
Hydrophobic surface: 544.845	Hydrophilic surface: 45.434

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:

MMs00313725
ASINEX-ZINC04168194