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CHEMBRIDGE-ZINC01162668

MMsINC code: MMs00676552

Type: Tautomer
Formula: C₂₄H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CCCn2ccnc2)C(=O)C=1O)c1ccc(cc1)C

InChI:

InChI=1/C24H22FN3O3/c1-16-3-5-17(6-4-16)21-20(22(29)18-7-9-19(25)10-8-18)23(30)24(31)28(21)13-2-12-27-14-11-26-15-27/h3-11,14-15,21,30H,2,12-13H2,1H3/t21-/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4673 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 419.456 g/mol	logS: -5.12584	SlogP: 4.36112	Reactive groups: 1

Topological Properties
Globularity: 0.237896	Sterimol/B1: 2.12986	Sterimol/B2: 2.93837	Sterimol/B3: 7.36333
Sterimol/B4: 11.7464	Sterimol/L: 15.7493

Surface and Volume Properties
Accessible surface: 699.81	Positive charged surface: 420.774	Negative charged surface: 279.036	Volume: 397.25
Hydrophobic surface: 556.869	Hydrophilic surface: 142.941

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00676551
CHEMBRIDGE-ZINC01162668