MMsINC Database Search


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MMsINC code: MMs00657523

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1cc(C)c(NC(=O)c2cc(nc3c2cc(cc3)C)-c2ccncc2)cc1

InChI:

InChI=1/C23H18FN3O/c1-14-3-5-21-18(11-14)19(13-22(26-21)16-7-9-25-10-8-16)23(28)27-20-6-4-17(24)12-15(20)2/h3-13H,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.537 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.00982	SlogP: 5.30504	Reactive groups: 0

Topological Properties
Globularity: 0.0220312	Sterimol/B1: 2.21385	Sterimol/B2: 2.92172	Sterimol/B3: 3.03348
Sterimol/B4: 12.2952	Sterimol/L: 16.4933

Surface and Volume Properties
Accessible surface: 628.977	Positive charged surface: 364.038	Negative charged surface: 254.159	Volume: 353
Hydrophobic surface: 572.755	Hydrophilic surface: 56.222

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.