MMsINC Database Search


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MMsINC code: MMs01212963

Type: Neutral
Formula: C₂₃H₂₂F₂N₂O

SMILES:

Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C23H22F2N2O/c1-15-20-4-2-3-5-21(20)27(14-16-6-8-17(24)9-7-16)22(15)23(28)26-19-12-10-18(25)11-13-19/h6-13H,2-5,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0729 kcal/mol

Physical Properties
Molecular Weight: 380.438 g/mol	logS: -5.45216	SlogP: 5.52046	Reactive groups: 0

Topological Properties
Globularity: 0.106504	Sterimol/B1: 2.19727	Sterimol/B2: 2.33573	Sterimol/B3: 5.44485
Sterimol/B4: 10.0891	Sterimol/L: 16.0976

Surface and Volume Properties
Accessible surface: 619.464	Positive charged surface: 360.38	Negative charged surface: 259.084	Volume: 362.375
Hydrophobic surface: 578.833	Hydrophilic surface: 40.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.