MMsINC Database Search


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MMsINC code: MMs03234386

Type: Neutral
Formula: C₁₈H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)C(=O)N1CCCCCC1

InChI:

InChI=1/C18H25FN2O2/c1-13(2)16(18(23)21-11-5-3-4-6-12-21)20-17(22)14-7-9-15(19)10-8-14/h7-10,13,16H,3-6,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0729 kcal/mol

Physical Properties
Molecular Weight: 320.408 g/mol	logS: -3.57924	SlogP: 2.9827	Reactive groups: 0

Topological Properties
Globularity: 0.0989988	Sterimol/B1: 2.49569	Sterimol/B2: 3.05152	Sterimol/B3: 5.10089
Sterimol/B4: 6.19113	Sterimol/L: 16.3586

Surface and Volume Properties
Accessible surface: 550.777	Positive charged surface: 354.237	Negative charged surface: 196.54	Volume: 315.875
Hydrophobic surface: 473.46	Hydrophilic surface: 77.317

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.