MMsINC Database Search


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MMsINC code: MMs00711424

Type: Neutral
Formula: C₂₁H₂₇N₂O₃P

SMILES:

P(OC(C)C)(OC(C)C)(=O)C(Nc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H27N2O3P/c1-15(2)25-27(24,26-16(3)4)21(23-17-10-6-5-7-11-17)19-14-22-20-13-9-8-12-18(19)20/h5-16,21-23H,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.061 kcal/mol

Physical Properties
Molecular Weight: 386.432 g/mol	logS: -4.44955	SlogP: 5.347	Reactive groups: 0

Topological Properties
Globularity: 0.233692	Sterimol/B1: 3.47632	Sterimol/B2: 3.75738	Sterimol/B3: 4.95647
Sterimol/B4: 8.94684	Sterimol/L: 14.1325

Surface and Volume Properties
Accessible surface: 647.018	Positive charged surface: 392.205	Negative charged surface: 251.757	Volume: 381.375
Hydrophobic surface: 509.313	Hydrophilic surface: 137.705

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.