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ASINEX-ZINC04908690

MMsINC code: MMs00402631

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂+

SMILES:

Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C22H26FN3O2/c1-15-10-16(2)12-20(11-15)24-21(27)14-26-8-6-19(7-9-26)25-22(28)17-4-3-5-18(23)13-17/h3-5,10-13,19H,6-9,14H2,1-2H3,(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)=58.6876 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: 0.0345478	Sterimol/B1: 2.59295	Sterimol/B2: 3.79915	Sterimol/B3: 4.85266
Sterimol/B4: 6.17462	Sterimol/L: 21.9487

Surface and Volume Properties
Accessible surface: 699.818	Positive charged surface: 456.911	Negative charged surface: 242.907	Volume: 381.875
Hydrophobic surface: 600.818	Hydrophilic surface: 99

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:

MMs00402630
ASINEX-ZINC04908690