MMsINC Database Search


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MMsINC code: MMs00283002

Type: Ionized
Formula: C₂₂H₂₂FN₂O+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-20-9-4-7-18(15-20)22(26)25-13-11-24(12-14-25)16-19-8-3-6-17-5-1-2-10-21(17)19/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)=92.821 kcal/mol

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

Topological Properties
Globularity: 0.142345	Sterimol/B1: 2.36512	Sterimol/B2: 4.54814	Sterimol/B3: 5.10825
Sterimol/B4: 6.50762	Sterimol/L: 15.8566

Surface and Volume Properties
Accessible surface: 611.303	Positive charged surface: 366.671	Negative charged surface: 235.758	Volume: 349.375
Hydrophobic surface: 560.992	Hydrophilic surface: 50.311

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

search links for this molecule:

Parent related molecule:

MMs00283001
ASINEX-ZINC02997274