MMsINC Database Search


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MMsINC code: MMs00573087

Type: Neutral
Formula: C₂₁H₂₆FNO₂

SMILES:

Fc1cc2CCC(N(c2cc1)C(=O)C12CC(=O)C(CC1)(C)C2(C)C)C

InChI:

InChI=1/C21H26FNO2/c1-13-5-6-14-11-15(22)7-8-16(14)23(13)18(25)21-10-9-20(4,17(24)12-21)19(21,2)3/h7-8,11,13H,5-6,9-10,12H2,1-4H3/t13-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=257.306 kcal/mol

Physical Properties
Molecular Weight: 343.442 g/mol	logS: -4.2248	SlogP: 4.27887	Reactive groups: 0

Topological Properties
Globularity: 0.149539	Sterimol/B1: 2.33425	Sterimol/B2: 3.79798	Sterimol/B3: 3.9563
Sterimol/B4: 8.97144	Sterimol/L: 13.2505

Surface and Volume Properties
Accessible surface: 527.324	Positive charged surface: 310.433	Negative charged surface: 216.891	Volume: 330
Hydrophobic surface: 412.289	Hydrophilic surface: 115.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.