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MMsINC code: MMs01208808

Type: Neutral
Formula: C₂₂H₂₄FN₄O₃+

SMILES:

Fc1ccccc1N1C(=O)c2c(N(CC(=O)N3CC[NH+](CC3)CC)C1=O)cccc2

InChI:

InChI=1/C22H23FN4O3/c1-2-24-11-13-25(14-12-24)20(28)15-26-18-9-5-3-7-16(18)21(29)27(22(26)30)19-10-6-4-8-17(19)23/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.465 kcal/mol

Physical Properties
Molecular Weight: 411.457 g/mol	logS: -4.26089	SlogP: 1.1595	Reactive groups: 0

Topological Properties
Globularity: 0.0580756	Sterimol/B1: 2.71017	Sterimol/B2: 4.52632	Sterimol/B3: 4.72805
Sterimol/B4: 8.31826	Sterimol/L: 18.5931

Surface and Volume Properties
Accessible surface: 672.716	Positive charged surface: 438.479	Negative charged surface: 234.237	Volume: 385.25
Hydrophobic surface: 545.648	Hydrophilic surface: 127.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01208809
COMGENEX-ZINC06776562