MMsINC Database Search


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MMsINC code: MMs01190764

Type: Neutral
Formula: C₂₂H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)N1CCn2c(ccc2)C1c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H22FN3O/c1-24(2)19-11-7-16(8-12-19)21-20-4-3-13-25(20)14-15-26(21)22(27)17-5-9-18(23)10-6-17/h3-13,21H,14-15H2,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.694 kcal/mol

Physical Properties
Molecular Weight: 363.436 g/mol	logS: -3.8222	SlogP: 4.3005	Reactive groups: 0

Topological Properties
Globularity: 0.129761	Sterimol/B1: 3.39689	Sterimol/B2: 4.52595	Sterimol/B3: 4.5921
Sterimol/B4: 8.56852	Sterimol/L: 14.9987

Surface and Volume Properties
Accessible surface: 605.083	Positive charged surface: 412.252	Negative charged surface: 192.83	Volume: 352.375
Hydrophobic surface: 573.359	Hydrophilic surface: 31.724

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.