MMsINC Database Search


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MMsINC code: MMs01023536

Type: Neutral
Formula: C₂₂H₂₄FN₃O₂

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)CN1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C22H24FN3O2/c23-19-8-4-5-9-20(19)24-10-12-25(13-11-24)22(28)16-26-15-18(14-21(26)27)17-6-2-1-3-7-17/h1-9,18H,10-16H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.235 kcal/mol

Physical Properties
Molecular Weight: 381.451 g/mol	logS: -3.62396	SlogP: 2.4904	Reactive groups: 0

Topological Properties
Globularity: 0.0552311	Sterimol/B1: 3.08532	Sterimol/B2: 3.47924	Sterimol/B3: 4.26881
Sterimol/B4: 7.17314	Sterimol/L: 19.897

Surface and Volume Properties
Accessible surface: 660.504	Positive charged surface: 419.864	Negative charged surface: 240.641	Volume: 369.125
Hydrophobic surface: 583.574	Hydrophilic surface: 76.93

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