MMsINC Database Search


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MMsINC code: MMs01082985

Type: Neutral
Formula: C₂₀H₂₅N₂O₄P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc(OC)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H25N2O4P/c1-4-25-27(23,26-5-2)20(22-15-10-12-16(24-3)13-11-15)18-14-21-19-9-7-6-8-17(18)19/h6-14,20-22H,4-5H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.657 kcal/mol

Physical Properties
Molecular Weight: 388.404 g/mol	logS: -3.84551	SlogP: 4.5786	Reactive groups: 0

Topological Properties
Globularity: 0.210001	Sterimol/B1: 3.10998	Sterimol/B2: 3.27499	Sterimol/B3: 5.84728
Sterimol/B4: 8.27253	Sterimol/L: 15.7595

Surface and Volume Properties
Accessible surface: 668.752	Positive charged surface: 449.901	Negative charged surface: 215.822	Volume: 370.75
Hydrophobic surface: 544.505	Hydrophilic surface: 124.247

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.