MMsINC Database Search


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MMsINC code: MMs02085724

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccccc1C1N(CCn2c1ccc2)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20FN3O2/c1-27-16-10-8-15(9-11-16)23-21(26)25-14-13-24-12-4-7-19(24)20(25)17-5-2-3-6-18(17)22/h2-12,20H,13-14H2,1H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6262 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -3.84235	SlogP: 4.6348	Reactive groups: 0

Topological Properties
Globularity: 0.0963784	Sterimol/B1: 3.07266	Sterimol/B2: 4.79968	Sterimol/B3: 5.37191
Sterimol/B4: 6.03177	Sterimol/L: 16.8005

Surface and Volume Properties
Accessible surface: 599.803	Positive charged surface: 385.414	Negative charged surface: 214.389	Volume: 342.75
Hydrophobic surface: 542.077	Hydrophilic surface: 57.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.