MMsINC Database Search


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MMsINC code: MMs01131017

Type: Neutral
Formula: C₂₀H₂₂FN₄+

SMILES:

Fc1ccc(cc1)-c1nc(N2CC[NH+](CC2)CC)c2c(n1)cccc2

InChI:

InChI=1/C20H21FN4/c1-2-24-11-13-25(14-12-24)20-17-5-3-4-6-18(17)22-19(23-20)15-7-9-16(21)10-8-15/h3-10H,2,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0042 kcal/mol

Physical Properties
Molecular Weight: 337.422 g/mol	logS: -5.70328	SlogP: 2.1607	Reactive groups: 0

Topological Properties
Globularity: 0.0434282	Sterimol/B1: 2.91191	Sterimol/B2: 3.97514	Sterimol/B3: 4.29395
Sterimol/B4: 8.52029	Sterimol/L: 17.1681

Surface and Volume Properties
Accessible surface: 600.238	Positive charged surface: 390.119	Negative charged surface: 199.924	Volume: 338.125
Hydrophobic surface: 518.995	Hydrophilic surface: 81.243

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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Ions/Tautomers related molecules

MMs01131018
COMGENEX-ZINC04284317