MMsINC Database Search


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MMsINC code: MMs00072788

Type: Ionized
Formula: C₂₀H₂₁FN₃O+

SMILES:

Fc1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H20FN3O/c21-17-7-5-15(6-8-17)20(25)24-11-9-23(10-12-24)14-16-13-22-19-4-2-1-3-18(16)19/h1-8,13,22H,9-12,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9997 kcal/mol

Physical Properties
Molecular Weight: 338.406 g/mol	logS: -3.80014	SlogP: 2.1143	Reactive groups: 0

Topological Properties
Globularity: 0.0596253	Sterimol/B1: 2.54398	Sterimol/B2: 3.24315	Sterimol/B3: 3.92552
Sterimol/B4: 6.74521	Sterimol/L: 18.3482

Surface and Volume Properties
Accessible surface: 592.098	Positive charged surface: 367.939	Negative charged surface: 221.528	Volume: 332
Hydrophobic surface: 495.616	Hydrophilic surface: 96.482

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00072787
ASINEX-ZINC00088139