MMsINC Database Search


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MMsINC code: MMs00685961

Type: Neutral
Formula: C₂₄H₂₁FN₂O₃

SMILES:

Fc1ccccc1C1N(C(=O)C(Nc2ccc(OC)cc2)=C1)c1ccc(OC)cc1

InChI:

InChI=1/C24H21FN2O3/c1-29-18-11-7-16(8-12-18)26-22-15-23(20-5-3-4-6-21(20)25)27(24(22)28)17-9-13-19(30-2)14-10-17/h3-15,23,26H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.176 kcal/mol

Physical Properties
Molecular Weight: 404.441 g/mol	logS: -5.95563	SlogP: 5.0223	Reactive groups: 0

Topological Properties
Globularity: 0.119124	Sterimol/B1: 3.2467	Sterimol/B2: 4.21952	Sterimol/B3: 5.60234
Sterimol/B4: 7.86956	Sterimol/L: 18.1628

Surface and Volume Properties
Accessible surface: 662.057	Positive charged surface: 423.683	Negative charged surface: 238.373	Volume: 382.25
Hydrophobic surface: 587.575	Hydrophilic surface: 74.482

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.