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MMsINC code: MMs00999994

Type: Neutral
Formula: C₂₃H₂₄FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(CC)c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C23H24FN3O3/c1-2-27-20-6-4-3-5-18(20)19(22(27)23(29)30)15-21(28)26-13-11-25(12-14-26)17-9-7-16(24)8-10-17/h3-10H,2,11-15H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.875 kcal/mol

Physical Properties
Molecular Weight: 409.461 g/mol	logS: -4.2855	SlogP: 3.65617	Reactive groups: 0

Topological Properties
Globularity: 0.05987	Sterimol/B1: 2.86437	Sterimol/B2: 2.96972	Sterimol/B3: 4.5706
Sterimol/B4: 8.29805	Sterimol/L: 18.5794

Surface and Volume Properties
Accessible surface: 656.316	Positive charged surface: 418.837	Negative charged surface: 234.208	Volume: 384.5
Hydrophobic surface: 533.881	Hydrophilic surface: 122.435

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

MMs00999995
CHEMDIV-ZINC06720676