MMsINC Database Search


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MMsINC code: MMs02055316

Type: Neutral
Formula: C₂₀H₂₁FN₂O₃

SMILES:

Fc1ccc(N2CC(NC(=O)CCc3ccc(OC)cc3)CC2=O)cc1

InChI:

InChI=1/C20H21FN2O3/c1-26-18-9-2-14(3-10-18)4-11-19(24)22-16-12-20(25)23(13-16)17-7-5-15(21)6-8-17/h2-3,5-10,16H,4,11-13H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0392 kcal/mol

Physical Properties
Molecular Weight: 356.397 g/mol	logS: -3.74096	SlogP: 2.68857	Reactive groups: 0

Topological Properties
Globularity: 0.0688949	Sterimol/B1: 2.75263	Sterimol/B2: 3.78658	Sterimol/B3: 4.59555
Sterimol/B4: 6.77886	Sterimol/L: 19.4499

Surface and Volume Properties
Accessible surface: 642.172	Positive charged surface: 407.869	Negative charged surface: 234.303	Volume: 338.875
Hydrophobic surface: 554.399	Hydrophilic surface: 87.773

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.