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ENAMINE-ZINC06589101

MMsINC code: MMs01680139

Type: Neutral
Formula: C₂₂H₂₂FN₄O₃+

SMILES:

Fc1ccccc1NC(=O)NC(=O)C[NH+](CC(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C22H21FN4O3/c1-27(14-21(29)26-22(30)25-19-11-5-4-10-17(19)23)13-20(28)24-18-12-6-8-15-7-2-3-9-16(15)18/h2-12H,13-14H2,1H3,(H,24,28)(H2,25,26,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4511 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.441 g/mol	logS: -5.85829	SlogP: 1.7804	Reactive groups: 0

Topological Properties
Globularity: 0.0131904	Sterimol/B1: 2.06559	Sterimol/B2: 4.49991	Sterimol/B3: 4.73395
Sterimol/B4: 5.26333	Sterimol/L: 23.7707

Surface and Volume Properties
Accessible surface: 719.152	Positive charged surface: 418.113	Negative charged surface: 289.304	Volume: 387.125
Hydrophobic surface: 562.326	Hydrophilic surface: 156.826

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01680140
ENAMINE-ZINC06589101