MMsINC Database Search


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MMsINC code: MMs00893493

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃

SMILES:

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

InChI:

InChI=1/C20H25FN2O3/c1-6-26-19(25)16-11-17(14-7-9-15(21)10-8-14)23(13(16)2)12-18(24)22-20(3,4)5/h7-11H,6,12H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9123 kcal/mol

Physical Properties
Molecular Weight: 360.429 g/mol	logS: -4.5888	SlogP: 3.96042	Reactive groups: 0

Topological Properties
Globularity: 0.081087	Sterimol/B1: 2.84696	Sterimol/B2: 4.19727	Sterimol/B3: 5.09733
Sterimol/B4: 8.24557	Sterimol/L: 17.1015

Surface and Volume Properties
Accessible surface: 632.684	Positive charged surface: 394.575	Negative charged surface: 238.109	Volume: 354.5
Hydrophobic surface: 498.012	Hydrophilic surface: 134.672

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.