MMsINC Database Search


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MMsINC code: MMs01277775

Type: Neutral
Formula: C₂₀H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H21FN2O3/c1-12(2)18(23-19(25)14-7-9-16(21)10-8-14)20(26)22-17-6-4-5-15(11-17)13(3)24/h4-12,18H,1-3H3,(H,22,26)(H,23,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.58 kcal/mol

Physical Properties
Molecular Weight: 356.397 g/mol	logS: -4.86544	SlogP: 3.4214	Reactive groups: 0

Topological Properties
Globularity: 0.0534863	Sterimol/B1: 1.99577	Sterimol/B2: 3.22062	Sterimol/B3: 5.07599
Sterimol/B4: 7.4399	Sterimol/L: 16.9015

Surface and Volume Properties
Accessible surface: 620.079	Positive charged surface: 334.77	Negative charged surface: 285.309	Volume: 338.125
Hydrophobic surface: 489.719	Hydrophilic surface: 130.36

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.