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MMsINC code: MMs01942858

Type: Ionized
Formula: C₂₁H₂₁FN₃O₃+

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H20FN3O3/c22-16-2-3-17-15(10-16)11-18(23-17)21(26)25-7-5-24(6-8-25)12-14-1-4-19-20(9-14)28-13-27-19/h1-4,9-11,23H,5-8,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6753 kcal/mol

Physical Properties
Molecular Weight: 382.415 g/mol	logS: -3.90816	SlogP: 1.843	Reactive groups: 0

Topological Properties
Globularity: 0.0483415	Sterimol/B1: 2.38499	Sterimol/B2: 3.45825	Sterimol/B3: 3.8297
Sterimol/B4: 6.25338	Sterimol/L: 20.5525

Surface and Volume Properties
Accessible surface: 631.311	Positive charged surface: 410.571	Negative charged surface: 215.877	Volume: 354.125
Hydrophobic surface: 505.041	Hydrophilic surface: 126.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01942857
IBS-ZINC05348068