MMsINC Database Search


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MMsINC code: MMs01041981

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccc(cc1)-c1[nH]c(C)c(c1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C19H23FN2O/c1-12-5-3-4-6-17(12)22-19(23)16-11-18(21-13(16)2)14-7-9-15(20)10-8-14/h7-12,17,21H,3-6H2,1-2H3,(H,22,23)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.607 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -4.65069	SlogP: 4.43772	Reactive groups: 0

Topological Properties
Globularity: 0.0618993	Sterimol/B1: 2.0079	Sterimol/B2: 3.63741	Sterimol/B3: 4.2374
Sterimol/B4: 8.85178	Sterimol/L: 16.9714

Surface and Volume Properties
Accessible surface: 581.993	Positive charged surface: 356.733	Negative charged surface: 225.26	Volume: 316.125
Hydrophobic surface: 507.508	Hydrophilic surface: 74.485

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.