MMsINC Database Search


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MMsINC code: MMs02142238

Type: Ionized
Formula: C₂₀H₂₂FN₄+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2[nH]c(nc2)-c2ccccc2)cc1

InChI:

InChI=1/C20H21FN4/c21-17-6-8-19(9-7-17)25-12-10-24(11-13-25)15-18-14-22-20(23-18)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6796 kcal/mol

Physical Properties
Molecular Weight: 337.422 g/mol	logS: -4.84031	SlogP: 2.3873	Reactive groups: 0

Topological Properties
Globularity: 0.074211	Sterimol/B1: 2.097	Sterimol/B2: 3.48912	Sterimol/B3: 4.60855
Sterimol/B4: 5.87687	Sterimol/L: 19.6968

Surface and Volume Properties
Accessible surface: 617.093	Positive charged surface: 414.942	Negative charged surface: 202.151	Volume: 336.875
Hydrophobic surface: 553.522	Hydrophilic surface: 63.571

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02142236
MAYBRIDGE-ZINC00152934