MMsINC Database Search


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MMsINC code: MMs00570981

Type: Neutral
Formula: C₁₉H₂₇N₂O₄P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1ncccc1)c1ccccc1OC

InChI:

InChI=1/C19H27N2O4P/c1-14(2)24-26(22,25-15(3)4)19(21-18-12-8-9-13-20-18)16-10-6-7-11-17(16)23-5/h6-15,19H,1-5H3,(H,20,21)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8798 kcal/mol

Physical Properties
Molecular Weight: 378.409 g/mol	logS: -3.26315	SlogP: 4.2693	Reactive groups: 0

Topological Properties
Globularity: 0.44644	Sterimol/B1: 4.102	Sterimol/B2: 6.14388	Sterimol/B3: 6.75674
Sterimol/B4: 6.95051	Sterimol/L: 14.2844

Surface and Volume Properties
Accessible surface: 640.608	Positive charged surface: 433.757	Negative charged surface: 206.851	Volume: 369.125
Hydrophobic surface: 517.583	Hydrophilic surface: 123.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.