MMsINC Database Search


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MMsINC code: MMs02947237

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1cc(C)c(NC(=O)c2cc(nc3c2cccc3)-c2ccccc2OCC)cc1

InChI:

InChI=1/C25H21FN2O2/c1-3-30-24-11-7-5-9-19(24)23-15-20(18-8-4-6-10-22(18)27-23)25(29)28-21-13-12-17(26)14-16(21)2/h4-15H,3H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.634 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -7.17163	SlogP: 6.00032	Reactive groups: 0

Topological Properties
Globularity: 0.0155398	Sterimol/B1: 2.9531	Sterimol/B2: 2.96469	Sterimol/B3: 6.01442
Sterimol/B4: 7.3035	Sterimol/L: 18.6978

Surface and Volume Properties
Accessible surface: 659.141	Positive charged surface: 366.143	Negative charged surface: 281.926	Volume: 383.5
Hydrophobic surface: 598.524	Hydrophilic surface: 60.617

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.