MMsINC Database Search


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

MMsINC code: MMs01936476

Type: Ionized
Formula: C₁₄H₁₇FN₃O+

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C14H16FN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4192 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -2.18516	SlogP: 0.2775	Reactive groups: 0

Topological Properties
Globularity: 0.102023	Sterimol/B1: 2.57588	Sterimol/B2: 2.93344	Sterimol/B3: 4.56989
Sterimol/B4: 5.84406	Sterimol/L: 15.1747

Surface and Volume Properties
Accessible surface: 491.103	Positive charged surface: 341.004	Negative charged surface: 144.777	Volume: 251.375
Hydrophobic surface: 387.977	Hydrophilic surface: 103.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01936475
IBS-ZINC05271711