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MMsINC code: MMs02283817

Type: Ionized
Formula: C₁₈H₂₅N₂O₅P

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.82671 kcal/mol

Physical Properties
Molecular Weight: 380.381 g/mol	logS: -3.17814	SlogP: 0.7072	Reactive groups: 0

Topological Properties
Globularity: 0.0686801	Sterimol/B1: 2.65064	Sterimol/B2: 3.83895	Sterimol/B3: 4.87494
Sterimol/B4: 7.51372	Sterimol/L: 17.5988

Surface and Volume Properties
Accessible surface: 640.175	Positive charged surface: 454.889	Negative charged surface: 175.495	Volume: 356.625
Hydrophobic surface: 506.765	Hydrophilic surface: 133.41

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 1
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: 1

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Parent related molecule:

MMs02283816
NCID-ZINC01641805