MMsINC Database Search


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MMsINC code: MMs00429985

Type: Neutral
Formula: C₂₁H₁₉FN₂O₂

SMILES:

Fc1ccccc1CN1C=C(C=C(NC(=O)Cc2ccccc2)C1=O)C

InChI:

InChI=1/C21H19FN2O2/c1-15-11-19(23-20(25)12-16-7-3-2-4-8-16)21(26)24(13-15)14-17-9-5-6-10-18(17)22/h2-11,13H,12,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.768 kcal/mol

Physical Properties
Molecular Weight: 350.393 g/mol	logS: -4.73167	SlogP: 3.58087	Reactive groups: 0

Topological Properties
Globularity: 0.0818671	Sterimol/B1: 2.15475	Sterimol/B2: 3.74154	Sterimol/B3: 3.84123
Sterimol/B4: 9.12867	Sterimol/L: 16.9894

Surface and Volume Properties
Accessible surface: 619.389	Positive charged surface: 372.544	Negative charged surface: 246.845	Volume: 333.75
Hydrophobic surface: 558.921	Hydrophilic surface: 60.468

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.