MMsINC Database Search


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MMsINC code: MMs01041958

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C20H23FN2O3/c1-3-26-20(25)15-8-10-23(11-9-15)19(24)17-12-18(22-13(17)2)14-4-6-16(21)7-5-14/h4-7,12,15,22H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4839 kcal/mol

Physical Properties
Molecular Weight: 358.413 g/mol	logS: -3.91603	SlogP: 3.54452	Reactive groups: 0

Topological Properties
Globularity: 0.0919641	Sterimol/B1: 2.4603	Sterimol/B2: 3.11203	Sterimol/B3: 5.24738
Sterimol/B4: 8.86996	Sterimol/L: 16.963

Surface and Volume Properties
Accessible surface: 637.607	Positive charged surface: 405.686	Negative charged surface: 231.921	Volume: 340.875
Hydrophobic surface: 526.176	Hydrophilic surface: 111.431

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.