MMsINC Database Search


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MMsINC code: MMs01680670

Type: Neutral
Formula: C₁₉H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CC(=O)c2[nH]ccc2)C1=O)CCCC

InChI:

InChI=1/C19H20FN3O3/c1-2-3-10-19(13-6-8-14(20)9-7-13)17(25)23(18(26)22-19)12-16(24)15-5-4-11-21-15/h4-9,11,21H,2-3,10,12H2,1H3,(H,22,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9035 kcal/mol

Physical Properties
Molecular Weight: 357.385 g/mol	logS: -4.35218	SlogP: 3.2855	Reactive groups: 0

Topological Properties
Globularity: 0.0896779	Sterimol/B1: 2.528	Sterimol/B2: 3.81154	Sterimol/B3: 4.31739
Sterimol/B4: 9.51991	Sterimol/L: 16.5722

Surface and Volume Properties
Accessible surface: 590.197	Positive charged surface: 325.748	Negative charged surface: 264.449	Volume: 329.25
Hydrophobic surface: 419.23	Hydrophilic surface: 170.967

Pharmacophoric Properties
Hydrogen bond donors: 2	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.