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CHEMDIV-ZINC06782447

MMsINC code: MMs01022427

Type: Ionized
Formula: C₂₄H₂₆FN₄O₂+

SMILES:

Fc1cc2N(CC(=O)NCCC[NH+](Cc3ccccc3)C)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C24H25FN4O2/c1-27(16-18-7-3-2-4-8-18)13-6-12-26-23(30)17-29-22-15-19(25)10-11-20(22)28-14-5-9-21(28)24(29)31/h2-5,7-11,14-15H,6,12-13,16-17H2,1H3,(H,26,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2061 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 421.496 g/mol	logS: -4.22811	SlogP: 2.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0325695	Sterimol/B1: 3.64983	Sterimol/B2: 3.73696	Sterimol/B3: 4.18236
Sterimol/B4: 7.27064	Sterimol/L: 20.871

Surface and Volume Properties
Accessible surface: 720.33	Positive charged surface: 440.693	Negative charged surface: 279.637	Volume: 411.125
Hydrophobic surface: 594.176	Hydrophilic surface: 126.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01022426
CHEMDIV-ZINC06782447