MMsINC Database Search


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MMsINC code: MMs00879164

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1cc(ccc1)C(Nc1nc(ccc1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18FN3O/c1-14-5-2-9-19(25-14)26-20(16-6-3-8-17(23)13-16)18-11-10-15-7-4-12-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9791 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -4.60522	SlogP: 5.07992	Reactive groups: 0

Topological Properties
Globularity: 0.161723	Sterimol/B1: 2.32065	Sterimol/B2: 4.19292	Sterimol/B3: 4.79635
Sterimol/B4: 9.22071	Sterimol/L: 16.2904

Surface and Volume Properties
Accessible surface: 611.642	Positive charged surface: 354.517	Negative charged surface: 251.435	Volume: 343.125
Hydrophobic surface: 535.25	Hydrophilic surface: 76.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.