MMsINC Database Search


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

ASINEX-ZINC04618644

MMsINC code: MMs00356562

Type: Ionized
Formula: C₂₁H₂₄FN₄O₂+

SMILES:

Fc1cc2ncn(c2cc1)C1CC[NH+](CC1)CC(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H23FN4O2/c1-28-18-4-2-3-16(12-18)24-21(27)13-25-9-7-17(8-10-25)26-14-23-19-11-15(22)5-6-20(19)26/h2-6,11-12,14,17H,7-10,13H2,1H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5439 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -4.46626	SlogP: 2.138	Reactive groups: 0

Topological Properties
Globularity: 0.041681	Sterimol/B1: 2.42511	Sterimol/B2: 3.2664	Sterimol/B3: 5.01319
Sterimol/B4: 5.28171	Sterimol/L: 22.2982

Surface and Volume Properties
Accessible surface: 662.866	Positive charged surface: 452.988	Negative charged surface: 209.879	Volume: 369.375
Hydrophobic surface: 569.459	Hydrophilic surface: 93.407

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00356561
ASINEX-ZINC04618644