MMsINC Database Search


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MMsINC code: MMs01059934

Type: Neutral
Formula: C₂₀H₂₁FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C20H21FN2O/c1-4-23-14(3)13(2)18-11-16(7-10-19(18)23)20(24)22-12-15-5-8-17(21)9-6-15/h5-11H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8691 kcal/mol

Physical Properties
Molecular Weight: 324.399 g/mol	logS: -4.57887	SlogP: 4.87994	Reactive groups: 0

Topological Properties
Globularity: 0.0407475	Sterimol/B1: 2.5023	Sterimol/B2: 2.87757	Sterimol/B3: 4.50457
Sterimol/B4: 7.69676	Sterimol/L: 17.4187

Surface and Volume Properties
Accessible surface: 600.058	Positive charged surface: 346.272	Negative charged surface: 248.565	Volume: 325
Hydrophobic surface: 526.51	Hydrophilic surface: 73.548

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.