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MMsINC code: MMs02283816

Type: Neutral
Formula: C₁₈H₂₆N₂O₅P+

SMILES:

P(OCCNC(=O)c1cc2c(cc1)cccc2)(OCC[N+](C)(C)C)(O)=O

InChI:

InChI=1/C18H25N2O5P/c1-20(2,3)11-13-25-26(22,23)24-12-10-19-18(21)17-9-8-15-6-4-5-7-16(15)14-17/h4-9,14H,10-13H2,1-3H3,(H-,19,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0736 kcal/mol

Physical Properties
Molecular Weight: 381.389 g/mol	logS: -3.10662	SlogP: 1.3392	Reactive groups: 0

Topological Properties
Globularity: 0.0801408	Sterimol/B1: 3.00165	Sterimol/B2: 4.48977	Sterimol/B3: 5.21412
Sterimol/B4: 6.04079	Sterimol/L: 18.649

Surface and Volume Properties
Accessible surface: 668.837	Positive charged surface: 467.425	Negative charged surface: 190.581	Volume: 357.125
Hydrophobic surface: 497.655	Hydrophilic surface: 171.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules

MMs02283817
NCID-ZINC01641805