MMsINC Database Search


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MMsINC code: MMs00105163

Type: Ionized
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-21-8-4-3-7-20(21)22(26)25-13-11-24(12-14-25)16-17-9-10-18-5-1-2-6-19(18)15-17/h1-10,15H,11-14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6991 kcal/mol

Physical Properties
Molecular Weight: 349.429 g/mol	logS: -5.38812	SlogP: 2.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0707261	Sterimol/B1: 3.24141	Sterimol/B2: 3.89398	Sterimol/B3: 4.62492
Sterimol/B4: 4.65738	Sterimol/L: 19.3565

Surface and Volume Properties
Accessible surface: 607.697	Positive charged surface: 373.741	Negative charged surface: 222.96	Volume: 347.875
Hydrophobic surface: 555.688	Hydrophilic surface: 52.009

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00105162
ASINEX-ZINC00273193