MMsINC Database Search


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MMsINC code: MMs01020239

Type: Neutral
Formula: C₂₀H₂₀F₂N₂O₂

SMILES:

Fc1ccc(F)cc1NC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C20H20F2N2O2/c1-12(2)9-18(19(25)23-17-10-14(21)7-8-16(17)22)24-11-13-5-3-4-6-15(13)20(24)26/h3-8,10,12,18H,9,11H2,1-2H3,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2675 kcal/mol

Physical Properties
Molecular Weight: 358.388 g/mol	logS: -5.69323	SlogP: 4.2404	Reactive groups: 0

Topological Properties
Globularity: 0.112931	Sterimol/B1: 2.1649	Sterimol/B2: 2.65839	Sterimol/B3: 5.01396
Sterimol/B4: 9.22524	Sterimol/L: 15.8657

Surface and Volume Properties
Accessible surface: 603.015	Positive charged surface: 338.975	Negative charged surface: 264.039	Volume: 332.125
Hydrophobic surface: 511.918	Hydrophilic surface: 91.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.