MMsINC Database Search


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MMsINC code: MMs02022518

Type: Neutral
Formula: C₁₉H₂₇N₂O₃P

SMILES:

P(OCCC(C)C)(=O)(C(O)c1cccnc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H27N2O3P/c1-15(2)11-13-24-25(23,19(22)16-6-5-12-20-14-16)18-9-7-17(8-10-18)21(3)4/h5-10,12,14-15,19,22H,11,13H2,1-4H3/t19-,25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.933 kcal/mol

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -2.85546	SlogP: 2.8301	Reactive groups: 0

Topological Properties
Globularity: 0.213742	Sterimol/B1: 2.47176	Sterimol/B2: 4.68056	Sterimol/B3: 5.40069
Sterimol/B4: 8.83913	Sterimol/L: 15.1349

Surface and Volume Properties
Accessible surface: 629.768	Positive charged surface: 470.295	Negative charged surface: 159.473	Volume: 359.625
Hydrophobic surface: 508.527	Hydrophilic surface: 121.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.