MMsINC Database Search


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MMsINC code: MMs00105155

Type: Ionized
Formula: C₁₇H₁₉FN₃O+

SMILES:

Fc1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccncc1

InChI:

InChI=1/C17H18FN3O/c18-16-3-1-2-15(12-16)17(22)21-10-8-20(9-11-21)13-14-4-6-19-7-5-14/h1-7,12H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7774 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -2.2521	SlogP: 1.028	Reactive groups: 0

Topological Properties
Globularity: 0.114547	Sterimol/B1: 2.45373	Sterimol/B2: 3.67768	Sterimol/B3: 5.0226
Sterimol/B4: 6.12504	Sterimol/L: 14.7549

Surface and Volume Properties
Accessible surface: 541.227	Positive charged surface: 376.652	Negative charged surface: 164.575	Volume: 294.75
Hydrophobic surface: 472.431	Hydrophilic surface: 68.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00105154
ASINEX-ZINC00273162