MMsINC Database Search


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

MMsINC code: MMs01936504

Type: Ionized
Formula: C₁₄H₁₉FN₃O+

SMILES:

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

InChI:

InChI=1/C14H18FN3O/c1-18(2)7-3-6-16-14(19)13-9-10-8-11(15)4-5-12(10)17-13/h4-5,8-9,17H,3,6-7H2,1-2H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0719 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -2.34408	SlogP: 0.5714	Reactive groups: 0

Topological Properties
Globularity: 0.0179953	Sterimol/B1: 2.45777	Sterimol/B2: 2.67885	Sterimol/B3: 3.53983
Sterimol/B4: 5.99807	Sterimol/L: 18.0085

Surface and Volume Properties
Accessible surface: 533.595	Positive charged surface: 366.223	Negative charged surface: 160.767	Volume: 262.875
Hydrophobic surface: 401.568	Hydrophilic surface: 132.027

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01936503
IBS-ZINC05271858