MMsINC Database Search


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MMsINC code: MMs01780101

Type: Neutral
Formula: C₁₆H₂₀FN₂O₃P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ncccc1)c1ccc(F)cc1

InChI:

InChI=1/C16H20FN2O3P/c1-3-21-23(20,22-4-2)16(13-8-10-14(17)11-9-13)19-15-7-5-6-12-18-15/h5-12,16H,3-4H2,1-2H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3354 kcal/mol

Physical Properties
Molecular Weight: 338.319 g/mol	logS: -2.85333	SlogP: 3.6228	Reactive groups: 0

Topological Properties
Globularity: 0.205215	Sterimol/B1: 2.45373	Sterimol/B2: 2.90644	Sterimol/B3: 5.22885
Sterimol/B4: 8.66459	Sterimol/L: 13.5514

Surface and Volume Properties
Accessible surface: 587.797	Positive charged surface: 370.872	Negative charged surface: 216.925	Volume: 313
Hydrophobic surface: 493.199	Hydrophilic surface: 94.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.