MMsINC Database Search


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MMsINC code: MMs00490611

Type: Ionized
Formula: C₁₇H₂₀FN₄O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)CC(=O)Nc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9411 kcal/mol

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

Topological Properties
Globularity: 0.0534508	Sterimol/B1: 2.89739	Sterimol/B2: 3.55444	Sterimol/B3: 4.54384
Sterimol/B4: 5.02358	Sterimol/L: 18.9383

Surface and Volume Properties
Accessible surface: 576.16	Positive charged surface: 391.837	Negative charged surface: 184.323	Volume: 307.75
Hydrophobic surface: 485.261	Hydrophilic surface: 90.899

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:

MMs00490610
CHEMBLOCK-ZINC00054262