MMsINC Database Search


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MMsINC code: MMs01205031

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1cc(NC(=O)c2n(Cc3cc(ccc3)C)c(cc2C)C)ccc1

InChI:

InChI=1/C21H21FN2O/c1-14-6-4-7-17(10-14)13-24-16(3)11-15(2)20(24)21(25)23-19-9-5-8-18(22)12-19/h4-12H,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.523 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -4.85568	SlogP: 5.11946	Reactive groups: 0

Topological Properties
Globularity: 0.146949	Sterimol/B1: 2.2545	Sterimol/B2: 2.62694	Sterimol/B3: 5.05546
Sterimol/B4: 10.2239	Sterimol/L: 14.4082

Surface and Volume Properties
Accessible surface: 578.007	Positive charged surface: 316.771	Negative charged surface: 261.236	Volume: 333.375
Hydrophobic surface: 536.816	Hydrophilic surface: 41.191

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.