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ASINEX-ZINC04981489

MMsINC code: MMs00421265

Type: Ionized
Formula: C₂₃H₂₈FN₂O₃+

SMILES:

Fc1ccccc1C1(NC(=O)C)CC[NH+](CC1)CCCC(=O)c1ccc(O)cc1

InChI:

InChI=1/C23H27FN2O3/c1-17(27)25-23(20-5-2-3-6-21(20)24)12-15-26(16-13-23)14-4-7-22(29)18-8-10-19(28)11-9-18/h2-3,5-6,8-11,28H,4,7,12-16H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3656 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.486 g/mol	logS: -4.08022	SlogP: 2.516	Reactive groups: 0

Topological Properties
Globularity: 0.0449332	Sterimol/B1: 2.05055	Sterimol/B2: 3.10537	Sterimol/B3: 4.93087
Sterimol/B4: 9.21169	Sterimol/L: 21.2244

Surface and Volume Properties
Accessible surface: 686.968	Positive charged surface: 434.122	Negative charged surface: 252.846	Volume: 395.25
Hydrophobic surface: 554.117	Hydrophilic surface: 132.851

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00421264
ASINEX-ZINC04981489