MMsINC Database Search


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MMsINC code: MMs02961438

Type: Neutral
Formula: C₂₀H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)NC(C)(C)C)c(C)c(c1)C(=O)C

InChI:

InChI=1/C20H25FN2O2/c1-13-17(14(2)24)12-18(15-6-8-16(21)9-7-15)23(13)11-10-19(25)22-20(3,4)5/h6-9,12H,10-11H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7257 kcal/mol

Physical Properties
Molecular Weight: 344.43 g/mol	logS: -4.07405	SlogP: 4.37642	Reactive groups: 0

Topological Properties
Globularity: 0.0590594	Sterimol/B1: 2.1332	Sterimol/B2: 2.47093	Sterimol/B3: 4.45977
Sterimol/B4: 10.4144	Sterimol/L: 16.3155

Surface and Volume Properties
Accessible surface: 605.065	Positive charged surface: 355.39	Negative charged surface: 249.675	Volume: 343.25
Hydrophobic surface: 482.921	Hydrophilic surface: 122.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.