MMsINC Database Search


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

MMsINC code: MMs00092958

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/h2-5,16,20,24H,6-11H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1436 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -2.18632	SlogP: 0.0846	Reactive groups: 1

Topological Properties
Globularity: 0.144959	Sterimol/B1: 1.969	Sterimol/B2: 3.89028	Sterimol/B3: 6.34002
Sterimol/B4: 7.50772	Sterimol/L: 14.8004

Surface and Volume Properties
Accessible surface: 596.321	Positive charged surface: 414.923	Negative charged surface: 181.398	Volume: 328.375
Hydrophobic surface: 423.928	Hydrophilic surface: 172.393

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

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