MMsINC Database Search


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MMsINC code: MMs02164734

Type: Neutral
Formula: C₂₀H₂₂FN₄+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2c[nH]nc2-c2ccccc2)cc1

InChI:

InChI=1/C20H21FN4/c21-18-6-8-19(9-7-18)25-12-10-24(11-13-25)15-17-14-22-23-20(17)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)=93.22 kcal/mol

Physical Properties
Molecular Weight: 337.422 g/mol	logS: -4.22873	SlogP: 2.3873	Reactive groups: 0

Topological Properties
Globularity: 0.126488	Sterimol/B1: 2.56524	Sterimol/B2: 3.59819	Sterimol/B3: 4.51921
Sterimol/B4: 8.84773	Sterimol/L: 15.5749

Surface and Volume Properties
Accessible surface: 585.356	Positive charged surface: 380.625	Negative charged surface: 204.731	Volume: 335.375
Hydrophobic surface: 479.022	Hydrophilic surface: 106.334

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

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Ions/Tautomers related molecules

MMs02164735
MAYBRIDGE-ZINC04302739