MMsINC Database Search


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MMsINC code: MMs00104039

Type: Neutral
Formula: C₁₉H₂₀FN₄+

SMILES:

Fc1ccccc1-c1nc(N2CC[NH+](CC2)C)c2c(n1)cccc2

InChI:

InChI=1/C19H19FN4/c1-23-10-12-24(13-11-23)19-15-7-3-5-9-17(15)21-18(22-19)14-6-2-4-8-16(14)20/h2-9H,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4735 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -5.37607	SlogP: 1.7706	Reactive groups: 0

Topological Properties
Globularity: 0.04758	Sterimol/B1: 2.99375	Sterimol/B2: 3.64211	Sterimol/B3: 3.85855
Sterimol/B4: 8.86787	Sterimol/L: 15.6835

Surface and Volume Properties
Accessible surface: 565.259	Positive charged surface: 389.101	Negative charged surface: 165.914	Volume: 320.625
Hydrophobic surface: 485.217	Hydrophilic surface: 80.042

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

MMs00104040
ASINEX-ZINC00269160