MMsINC Database Search


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MMsINC code: MMs01637122

Type: Ionized
Formula: C₁₇H₂₀FN₄O+

SMILES:

Fc1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H19FN4O/c18-14-5-1-2-6-15(14)20-17(23)13-21-9-11-22(12-10-21)16-7-3-4-8-19-16/h1-8H,9-13H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8139 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -2.67916	SlogP: 0.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0474566	Sterimol/B1: 2.51932	Sterimol/B2: 3.14701	Sterimol/B3: 4.15316
Sterimol/B4: 5.21683	Sterimol/L: 19.1899

Surface and Volume Properties
Accessible surface: 575.152	Positive charged surface: 400.987	Negative charged surface: 174.165	Volume: 306.875
Hydrophobic surface: 496.956	Hydrophilic surface: 78.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01637121
ENAMINE-ZINC05731318