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ASINEX-ZINC04908680

MMsINC code: MMs00402623

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂+

SMILES:

Fc1ccccc1C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H26FN3O2/c1-15-11-16(2)13-18(12-15)24-21(27)14-26-9-7-17(8-10-26)25-22(28)19-5-3-4-6-20(19)23/h3-6,11-13,17H,7-10,14H2,1-2H3,(H,24,27)(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7097 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -5.19614	SlogP: 1.85834	Reactive groups: 0

Topological Properties
Globularity: 0.0401079	Sterimol/B1: 2.94247	Sterimol/B2: 3.99727	Sterimol/B3: 4.47381
Sterimol/B4: 6.05569	Sterimol/L: 21.8395

Surface and Volume Properties
Accessible surface: 696.586	Positive charged surface: 457.108	Negative charged surface: 239.478	Volume: 383.625
Hydrophobic surface: 601.902	Hydrophilic surface: 94.684

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00402622
ASINEX-ZINC04908680