MMsINC Database Search


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MMsINC code: MMs03813608

Type: Neutral
Formula: C₁₇H₂₂N₃O₄P

SMILES:

P(OCC)(OCC)(=O)CC(=O)Nc1cc(ccc1)-c1nc(ncc1)C

InChI:

InChI=1/C17H22N3O4P/c1-4-23-25(22,24-5-2)12-17(21)20-15-8-6-7-14(11-15)16-9-10-18-13(3)19-16/h6-11H,4-5,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8322 kcal/mol

Physical Properties
Molecular Weight: 363.354 g/mol	logS: -3.55256	SlogP: 2.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0383253	Sterimol/B1: 2.74849	Sterimol/B2: 3.13115	Sterimol/B3: 3.86411
Sterimol/B4: 9.37529	Sterimol/L: 17.3414

Surface and Volume Properties
Accessible surface: 627.238	Positive charged surface: 409.403	Negative charged surface: 212.99	Volume: 339.875
Hydrophobic surface: 473.825	Hydrophilic surface: 153.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.