MMsINC Database Search


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

MMsINC code: MMs00502494

Type: Ionized
Formula: C₁₈H₂₄FN₂O₃+

SMILES:

Fc1ccc(cc1)C\1N(CC[NH+](CC)CC)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,16,22H,4-5,10-11H2,1-3H3/p+1/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9129 kcal/mol

Physical Properties
Molecular Weight: 335.399 g/mol	logS: -2.92496	SlogP: 1.1303	Reactive groups: 1

Topological Properties
Globularity: 0.211301	Sterimol/B1: 2.29378	Sterimol/B2: 5.28918	Sterimol/B3: 5.80285
Sterimol/B4: 6.96304	Sterimol/L: 13.818

Surface and Volume Properties
Accessible surface: 596.683	Positive charged surface: 366.223	Negative charged surface: 230.46	Volume: 330.5
Hydrophobic surface: 425.84	Hydrophilic surface: 170.843

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00502487
CHEMBLOCK-ZINC00208664