MMsINC Database Search


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MMsINC code: MMs01841528

Type: Neutral
Formula: C₁₈H₂₄FN₂O₃P

SMILES:

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

InChI:

InChI=1/C18H24FN2O3P/c1-13(2)23-25(22,24-14(3)4)18(15-8-10-16(19)11-9-15)21-17-7-5-6-12-20-17/h5-14,18H,1-4H3,(H,20,21)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5213 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.50775	SlogP: 4.3998	Reactive groups: 0

Topological Properties
Globularity: 0.233462	Sterimol/B1: 2.72132	Sterimol/B2: 3.80021	Sterimol/B3: 5.78795
Sterimol/B4: 9.69057	Sterimol/L: 13.9979

Surface and Volume Properties
Accessible surface: 609.833	Positive charged surface: 375.214	Negative charged surface: 234.619	Volume: 345.375
Hydrophobic surface: 491.054	Hydrophilic surface: 118.779

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.