MMsINC Database Search


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MMsINC code: MMs02614902

Type: Neutral
Formula: C₁₆H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(O)CCCN(C(C)C)C(=O)NCC

InChI:

InChI=1/C16H25FN2O2/c1-4-18-16(21)19(12(2)3)11-5-6-15(20)13-7-9-14(17)10-8-13/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7243 kcal/mol

Physical Properties
Molecular Weight: 296.386 g/mol	logS: -2.74385	SlogP: 3.1747	Reactive groups: 0

Topological Properties
Globularity: 0.0744947	Sterimol/B1: 2.30753	Sterimol/B2: 3.27997	Sterimol/B3: 3.83459
Sterimol/B4: 9.37587	Sterimol/L: 15.173

Surface and Volume Properties
Accessible surface: 574.74	Positive charged surface: 370.026	Negative charged surface: 204.715	Volume: 301.75
Hydrophobic surface: 449.583	Hydrophilic surface: 125.157

Pharmacophoric Properties
Hydrogen bond donors: 2	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.