MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ASINEX-ZINC04908649

MMsINC code: MMs00402599

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂+

SMILES:

Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1052 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -4.88269	SlogP: 1.85834	Reactive groups: 0

Topological Properties
Globularity: 0.0337842	Sterimol/B1: 2.84296	Sterimol/B2: 4.61244	Sterimol/B3: 4.7366
Sterimol/B4: 4.83862	Sterimol/L: 22.0454

Surface and Volume Properties
Accessible surface: 693.271	Positive charged surface: 443.425	Negative charged surface: 249.846	Volume: 383.5
Hydrophobic surface: 605.883	Hydrophilic surface: 87.388

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

search links for this molecule:

Parent related molecule:

MMs00402598
ASINEX-ZINC04908649