MMsINC Database Search


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MMsINC code: MMs02011401

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(N(C(=O)C(=O)c2c3c(n(C)c2C)cccc3)CCC)cc1

InChI:

InChI=1/C21H21FN2O2/c1-4-13-24(16-11-9-15(22)10-12-16)21(26)20(25)19-14(2)23(3)18-8-6-5-7-17(18)19/h5-12H,4,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.286 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -4.90149	SlogP: 4.61092	Reactive groups: 0

Topological Properties
Globularity: 0.143537	Sterimol/B1: 2.39953	Sterimol/B2: 2.48241	Sterimol/B3: 5.55314
Sterimol/B4: 9.20314	Sterimol/L: 15.4144

Surface and Volume Properties
Accessible surface: 584.613	Positive charged surface: 332.553	Negative charged surface: 248.266	Volume: 343.5
Hydrophobic surface: 517.385	Hydrophilic surface: 67.228

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