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ENAMINE-ZINC06982522

MMsINC code: MMs01717367

Type: Ionized
Formula: C₂₄H₂₉FN₂O₄+2

SMILES:

Fc1ccc(cc1)C1=COc2c(ccc(OCC(O)C[NH+]3CCC[NH+](CC3)C)c2)C1=O

InChI:

InChI=1/C24H27FN2O4/c1-26-9-2-10-27(12-11-26)14-19(28)15-30-20-7-8-21-23(13-20)31-16-22(24(21)29)17-3-5-18(25)6-4-17/h3-8,13,16,19,28H,2,9-12,14-15H2,1H3/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 428.504 g/mol	logS: -4.49971	SlogP: -0.0151	Reactive groups: 1

Topological Properties
Globularity: 0.0232952	Sterimol/B1: 2.34377	Sterimol/B2: 2.66275	Sterimol/B3: 4.80623
Sterimol/B4: 5.57726	Sterimol/L: 24.5693

Surface and Volume Properties
Accessible surface: 727.22	Positive charged surface: 509.004	Negative charged surface: 218.216	Volume: 412.5
Hydrophobic surface: 603.385	Hydrophilic surface: 123.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs01717366
ENAMINE-ZINC06982522