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MMsINC code: MMs03432391

Type: Ionized
Formula: C₁₉H₂₂FN₄+

SMILES:

Fc1cc2[nH]c(nc2cc1N1CC[NH+](CC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H21FN4/c1-13-3-5-14(6-4-13)19-21-16-11-15(20)18(12-17(16)22-19)24-9-7-23(2)8-10-24/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7097 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -5.20889	SlogP: 2.01212	Reactive groups: 0

Topological Properties
Globularity: 0.0245988	Sterimol/B1: 3.22541	Sterimol/B2: 3.22834	Sterimol/B3: 3.88063
Sterimol/B4: 5.48638	Sterimol/L: 19.6808

Surface and Volume Properties
Accessible surface: 595.666	Positive charged surface: 431.085	Negative charged surface: 164.58	Volume: 323.875
Hydrophobic surface: 504.548	Hydrophilic surface: 91.118

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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Parent related molecule:

MMs03432390
PUBCHEM-ZINC05892513