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ASINEX-ZINC01380845

MMsINC code: MMs00252823

Type: Ionized
Formula: C₂₁H₂₃FN₅O₃+

SMILES:

Fc1cc2nnn(c2cc1)C1CC[NH+](CC1)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H22FN5O3/c1-30-21(29)16-4-2-3-5-17(16)23-20(28)13-26-10-8-15(9-11-26)27-19-7-6-14(22)12-18(19)24-25-27/h2-7,12,15H,8-11,13H2,1H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9603 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -4.14969	SlogP: 1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0322585	Sterimol/B1: 1.969	Sterimol/B2: 2.94615	Sterimol/B3: 4.33657
Sterimol/B4: 8.70421	Sterimol/L: 20.9841

Surface and Volume Properties
Accessible surface: 694.586	Positive charged surface: 447.133	Negative charged surface: 247.453	Volume: 379.5
Hydrophobic surface: 564.101	Hydrophilic surface: 130.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00252822
ASINEX-ZINC01380845