MMsINC Database Search


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MMsINC code: MMs00320567

Type: Neutral
Formula: C₂₅H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N(CC1=Cc2cc(C)c(cc2NC1=O)C)Cc1cccnc1

InChI:

InChI=1/C25H22FN3O2/c1-16-10-20-12-21(24(30)28-23(20)11-17(16)2)15-29(14-18-4-3-9-27-13-18)25(31)19-5-7-22(26)8-6-19/h3-13H,14-15H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.334 kcal/mol

Physical Properties
Molecular Weight: 415.468 g/mol	logS: -5.81184	SlogP: 4.78204	Reactive groups: 0

Topological Properties
Globularity: 0.0757357	Sterimol/B1: 2.69737	Sterimol/B2: 4.87533	Sterimol/B3: 5.63421
Sterimol/B4: 7.56263	Sterimol/L: 16.4374

Surface and Volume Properties
Accessible surface: 662.476	Positive charged surface: 395.055	Negative charged surface: 267.421	Volume: 390
Hydrophobic surface: 566.265	Hydrophilic surface: 96.211

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.