MMsINC Database Search


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MMsINC code: MMs01221408

Type: Neutral
Formula: C₁₆H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C16H20FN3O3/c1-3-8-18-15(21)10(2)19-16(22)14-9-13(20-23-14)11-4-6-12(17)7-5-11/h4-7,10,14H,3,8-9H2,1-2H3,(H,18,21)(H,19,22)/t10-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3604 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -3.44441	SlogP: 1.3496	Reactive groups: 0

Topological Properties
Globularity: 0.0343645	Sterimol/B1: 2.89708	Sterimol/B2: 3.57252	Sterimol/B3: 4.38905
Sterimol/B4: 5.56277	Sterimol/L: 20.1347

Surface and Volume Properties
Accessible surface: 590.778	Positive charged surface: 354.973	Negative charged surface: 235.806	Volume: 301.125
Hydrophobic surface: 421.616	Hydrophilic surface: 169.162

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