MMsINC Database Search


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MMsINC code: MMs00352219

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)COc1ccc(N2CC(CC2=O)C(=O)NCC=C)cc1

InChI:

InChI=1/C21H21FN2O3/c1-2-11-23-21(26)16-12-20(25)24(13-16)18-7-9-19(10-8-18)27-14-15-3-5-17(22)6-4-15/h2-10,16H,1,11-14H2,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3025 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.05028	SlogP: 3.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0428781	Sterimol/B1: 2.19949	Sterimol/B2: 3.52161	Sterimol/B3: 4.43703
Sterimol/B4: 7.09952	Sterimol/L: 21.5583

Surface and Volume Properties
Accessible surface: 662.831	Positive charged surface: 390.439	Negative charged surface: 272.392	Volume: 350.625
Hydrophobic surface: 523.743	Hydrophilic surface: 139.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.