MMsINC Database Search


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MMsINC code: MMs00762335

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(Nc1nc(ccc1)C)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H18FN3O/c1-14-4-2-6-19(25-14)26-20(16-7-10-17(23)11-8-16)18-12-9-15-5-3-13-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.34 kcal/mol

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

Topological Properties
Globularity: 0.151436	Sterimol/B1: 2.4624	Sterimol/B2: 4.07273	Sterimol/B3: 4.69597
Sterimol/B4: 9.40938	Sterimol/L: 16.575

Surface and Volume Properties
Accessible surface: 615.572	Positive charged surface: 353.111	Negative charged surface: 256.597	Volume: 341.875
Hydrophobic surface: 538.481	Hydrophilic surface: 77.091

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.