MMsINC Database Search


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MMsINC code: MMs02508034

Type: Neutral
Formula: C₂₂H₃₉N₂O₆P

SMILES:

P(=O)(N(CC)CC)(N(CC)CC)c1cc2OCCOCCOCCOCCOc2cc1

InChI:

InChI=1/C22H39N2O6P/c1-5-23(6-2)31(25,24(7-3)8-4)20-9-10-21-22(19-20)30-18-16-28-14-12-26-11-13-27-15-17-29-21/h9-10,19H,5-8,11-18H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.882 kcal/mol

Physical Properties
Molecular Weight: 458.536 g/mol	logS: -2.45822	SlogP: 1.9394	Reactive groups: 0

Topological Properties
Globularity: 0.129871	Sterimol/B1: 2.57373	Sterimol/B2: 4.99722	Sterimol/B3: 5.93546
Sterimol/B4: 7.74578	Sterimol/L: 18.4605

Surface and Volume Properties
Accessible surface: 720.576	Positive charged surface: 602.134	Negative charged surface: 118.442	Volume: 452.5
Hydrophobic surface: 615.374	Hydrophilic surface: 105.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.