MMsINC Database Search


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MMsINC code: MMs01151684

Type: Neutral
Formula: C₂₃H₂₄FN₃O₂

SMILES:

Fc1cc(ccc1)Cn1cccc1CN(CC=C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C23H24FN3O2/c1-3-13-27(23(28)25-20-9-11-22(29-2)12-10-20)17-21-8-5-14-26(21)16-18-6-4-7-19(24)15-18/h3-12,14-15H,1,13,16-17H2,2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0725 kcal/mol

Physical Properties
Molecular Weight: 393.462 g/mol	logS: -4.18974	SlogP: 5.437	Reactive groups: 0

Topological Properties
Globularity: 0.105738	Sterimol/B1: 2.55815	Sterimol/B2: 4.32178	Sterimol/B3: 5.3677
Sterimol/B4: 8.66256	Sterimol/L: 18.6729

Surface and Volume Properties
Accessible surface: 672.761	Positive charged surface: 394.634	Negative charged surface: 278.126	Volume: 388.375
Hydrophobic surface: 560.963	Hydrophilic surface: 111.798

Pharmacophoric Properties
Hydrogen bond donors: 1	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.