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CHEMBRIDGE-ZINC02883141

MMsINC code: MMs00734740

Type: Ionized
Formula: C₂₅H₁₆FN₂O₂-

SMILES:

Fc1ccc(cc1)Cn1cc(c2c1cccc2)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C25H17FN2O2/c26-22-11-5-17(6-12-22)15-28-16-21(23-3-1-2-4-24(23)28)13-20(14-27)18-7-9-19(10-8-18)25(29)30/h1-13,16H,15H2,(H,29,30)/p-1/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1842 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.413 g/mol	logS: -6.49576	SlogP: 4.52278	Reactive groups: 0

Topological Properties
Globularity: 0.190097	Sterimol/B1: 2.49456	Sterimol/B2: 4.36837	Sterimol/B3: 5.44574
Sterimol/B4: 10.3495	Sterimol/L: 13.833

Surface and Volume Properties
Accessible surface: 648.385	Positive charged surface: 301.145	Negative charged surface: 342.746	Volume: 377.5
Hydrophobic surface: 473.154	Hydrophilic surface: 175.231

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00734739
CHEMBRIDGE-ZINC02883141