MMsINC Database Search


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MMsINC code: MMs01050267

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)CC(C)C)ccc1

InChI:

InChI=1/C20H21FN2O2/c1-13(2)10-18(19(24)22-16-8-5-7-15(21)11-16)23-12-14-6-3-4-9-17(14)20(23)25/h3-9,11,13,18H,10,12H2,1-2H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3634 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -5.39825	SlogP: 4.1013	Reactive groups: 0

Topological Properties
Globularity: 0.112742	Sterimol/B1: 2.16771	Sterimol/B2: 2.64611	Sterimol/B3: 5.02586
Sterimol/B4: 8.9549	Sterimol/L: 16.1002

Surface and Volume Properties
Accessible surface: 597.399	Positive charged surface: 347.699	Negative charged surface: 249.7	Volume: 327.75
Hydrophobic surface: 505.338	Hydrophilic surface: 92.061

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.