MMsINC Database Search


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

MMsINC code: MMs00092957

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1ccccc1C1N(CCN2CC[NH2+]CC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,15-16,20H,6-11H2,1H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6133 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -2.08466	SlogP: -0.5422	Reactive groups: 0

Topological Properties
Globularity: 0.129116	Sterimol/B1: 2.27009	Sterimol/B2: 2.78307	Sterimol/B3: 6.01414
Sterimol/B4: 9.41512	Sterimol/L: 13.7803

Surface and Volume Properties
Accessible surface: 595.901	Positive charged surface: 396.601	Negative charged surface: 199.3	Volume: 329.75
Hydrophobic surface: 440.136	Hydrophilic surface: 155.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00092953
ASINEX-ZINC00209898