MMsINC Database Search


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MMsINC code: MMs02253361

Type: Ionized
Formula: C₁₉H₂₇NO₃P+

SMILES:

P(OCC[NH+](C)C)(OCC)(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H26NO3P/c1-4-22-24(21,23-16-15-20(2)3)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,19H,4,15-16H2,1-3H3/p+1/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4972 kcal/mol

Physical Properties
Molecular Weight: 348.403 g/mol	logS: -3.34789	SlogP: 2.192	Reactive groups: 0

Topological Properties
Globularity: 0.187467	Sterimol/B1: 3.03125	Sterimol/B2: 3.47595	Sterimol/B3: 4.48966
Sterimol/B4: 8.91235	Sterimol/L: 12.9213

Surface and Volume Properties
Accessible surface: 594.635	Positive charged surface: 422.879	Negative charged surface: 171.756	Volume: 356.5
Hydrophobic surface: 517.319	Hydrophilic surface: 77.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02253360
NCID-ZINC01600177