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PUBCHEM-ZINC06615633

MMsINC code: MMs03820872

Type: Ionized
Formula: C₂₅H₁₆FN₂O₂-

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)\C=C(\C#N)/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C25H17FN2O2/c26-23-7-3-1-5-19(23)15-28-16-21(22-6-2-4-8-24(22)28)13-20(14-27)17-9-11-18(12-10-17)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)=82.9893 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: 0.2022	Sterimol/B1: 3.44565	Sterimol/B2: 5.10958	Sterimol/B3: 5.40224
Sterimol/B4: 8.95757	Sterimol/L: 14.7265

Surface and Volume Properties
Accessible surface: 652.539	Positive charged surface: 310.174	Negative charged surface: 337.881	Volume: 377.5
Hydrophobic surface: 475.816	Hydrophilic surface: 176.723

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:

MMs03820871
PUBCHEM-ZINC06615633