MMsINC Database Search


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MMsINC code: MMs03457671

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1ccc(NC(=O)c2cc(nc3c2cccc3)-c2ccc(OCCC)cc2)cc1

InChI:

InChI=1/C25H21FN2O2/c1-2-15-30-20-13-7-17(8-14-20)24-16-22(21-5-3-4-6-23(21)28-24)25(29)27-19-11-9-18(26)10-12-19/h3-14,16H,2,15H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.685 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -7.21293	SlogP: 6.082	Reactive groups: 0

Topological Properties
Globularity: 0.010734	Sterimol/B1: 2.75623	Sterimol/B2: 2.76737	Sterimol/B3: 4.81282
Sterimol/B4: 9.87161	Sterimol/L: 18.7444

Surface and Volume Properties
Accessible surface: 699.811	Positive charged surface: 386.089	Negative charged surface: 302.651	Volume: 382.5
Hydrophobic surface: 621.423	Hydrophilic surface: 78.388

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

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Ions/Tautomers related molecules: no related molecules available.