MMsINC Database Search


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MMsINC code: MMs00946171

Type: Neutral
Formula: C₂₃H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)c2c3c(cccc3)c(nc2)Nc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H18FN3O2/c1-29-18-12-10-16(11-13-18)26-22-20-5-3-2-4-19(20)21(14-25-22)23(28)27-17-8-6-15(24)7-9-17/h2-14H,1H3,(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.155 kcal/mol

Physical Properties
Molecular Weight: 387.414 g/mol	logS: -6.25155	SlogP: 5.3784	Reactive groups: 0

Topological Properties
Globularity: 0.0191288	Sterimol/B1: 2.19123	Sterimol/B2: 2.54974	Sterimol/B3: 3.32069
Sterimol/B4: 10.8433	Sterimol/L: 18.2412

Surface and Volume Properties
Accessible surface: 649.432	Positive charged surface: 382.807	Negative charged surface: 255.248	Volume: 359.75
Hydrophobic surface: 589.228	Hydrophilic surface: 60.204

Pharmacophoric Properties
Hydrogen bond donors: 2	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.