MMsINC Database Search


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MMsINC code: MMs01050052

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)C(C)C)ccc1C

InChI:

InChI=1/C20H21FN2O2/c1-12(2)18(19(24)22-15-9-8-13(3)17(21)10-15)23-11-14-6-4-5-7-16(14)20(23)25/h4-10,12,18H,11H2,1-3H3,(H,22,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.307 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.73005	SlogP: 4.01962	Reactive groups: 0

Topological Properties
Globularity: 0.0921062	Sterimol/B1: 2.90143	Sterimol/B2: 3.54956	Sterimol/B3: 3.96935
Sterimol/B4: 7.46609	Sterimol/L: 16.7551

Surface and Volume Properties
Accessible surface: 595.354	Positive charged surface: 350.603	Negative charged surface: 244.752	Volume: 326.375
Hydrophobic surface: 510.234	Hydrophilic surface: 85.12

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.