MMsINC Database Search


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MMsINC code: MMs01049738

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O

SMILES:

Fc1ccccc1N(C(=O)c1nc(n2c1CCCCC2)-c1cc(F)ccc1)C

InChI:

InChI=1/C22H21F2N3O/c1-26(18-11-5-4-10-17(18)24)22(28)20-19-12-3-2-6-13-27(19)21(25-20)15-8-7-9-16(23)14-15/h4-5,7-11,14H,2-3,6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.661 kcal/mol

Physical Properties
Molecular Weight: 381.426 g/mol	logS: -6.11775	SlogP: 5.09767	Reactive groups: 0

Topological Properties
Globularity: 0.115487	Sterimol/B1: 2.2452	Sterimol/B2: 3.25254	Sterimol/B3: 4.25056
Sterimol/B4: 11.2076	Sterimol/L: 13.0529

Surface and Volume Properties
Accessible surface: 586.878	Positive charged surface: 382.487	Negative charged surface: 204.392	Volume: 354.375
Hydrophobic surface: 559.334	Hydrophilic surface: 27.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.