MMsINC Database Search


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MMsINC code: MMs01607930

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCCC2)C

InChI:

InChI=1/C17H20FN3O3/c1-11(12-4-6-13(18)7-5-12)19-14(22)10-21-15(23)17(20-16(21)24)8-2-3-9-17/h4-7,11H,2-3,8-10H2,1H3,(H,19,22)(H,20,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8323 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -3.55307	SlogP: 1.963	Reactive groups: 0

Topological Properties
Globularity: 0.0795308	Sterimol/B1: 2.25681	Sterimol/B2: 3.43782	Sterimol/B3: 5.50949
Sterimol/B4: 5.5626	Sterimol/L: 17.3875

Surface and Volume Properties
Accessible surface: 574.088	Positive charged surface: 351.064	Negative charged surface: 223.024	Volume: 305.125
Hydrophobic surface: 430.366	Hydrophilic surface: 143.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.