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COMGENEX-ZINC06690449

MMsINC code: MMs01185840

Type: Ionized
Formula: C₂₂H₂₃FN₃O₃-

SMILES:

Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1C(CC)C)C(=O)[O-]

InChI:

InChI=1/C22H24FN3O3/c1-3-14(2)26-19-9-8-16(22(28)29)12-18(19)25-20(26)10-11-24-21(27)13-15-6-4-5-7-17(15)23/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,24,27)(H,28,29)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5327 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.442 g/mol	logS: -4.9484	SlogP: 2.50674	Reactive groups: 0

Topological Properties
Globularity: 0.0931765	Sterimol/B1: 2.07862	Sterimol/B2: 3.25301	Sterimol/B3: 4.82561
Sterimol/B4: 9.5035	Sterimol/L: 18.1461

Surface and Volume Properties
Accessible surface: 656.52	Positive charged surface: 380.652	Negative charged surface: 275.867	Volume: 378.75
Hydrophobic surface: 477.872	Hydrophilic surface: 178.648

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

MMs01185839
COMGENEX-ZINC06690449