MMsINC Database Search


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MMsINC code: MMs03195051

Type: Neutral
Formula: C₁₉H₂₂N₃O₅P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc([N+](=O)[O-])cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N3O5P/c1-3-26-28(25,27-4-2)19(17-13-20-18-8-6-5-7-16(17)18)21-14-9-11-15(12-10-14)22(23)24/h5-13,19-21H,3-4H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.096 kcal/mol

Physical Properties
Molecular Weight: 403.375 g/mol	logS: -4.58536	SlogP: 4.4782	Reactive groups: 0

Topological Properties
Globularity: 0.191029	Sterimol/B1: 2.81972	Sterimol/B2: 3.47636	Sterimol/B3: 5.37393
Sterimol/B4: 8.29332	Sterimol/L: 15.9285

Surface and Volume Properties
Accessible surface: 660.912	Positive charged surface: 372.105	Negative charged surface: 285.779	Volume: 365.125
Hydrophobic surface: 464.345	Hydrophilic surface: 196.567

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