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MMsINC code: MMs02955481

Type: Ionized
Formula: C₂₁H₂₄N₃O₃+

SMILES:

O=C(C)c1ccc(N2CC[NH+](CC2)C\C=C/c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C21H23N3O3/c1-17(25)18-8-10-20(11-9-18)23-15-13-22(14-16-23)12-4-6-19-5-2-3-7-21(19)24(26)27/h2-11H,12-16H2,1H3/p+1/b6-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.006 kcal/mol

Physical Properties
Molecular Weight: 366.441 g/mol	logS: -4.71085	SlogP: 2.2157	Reactive groups: 0

Topological Properties
Globularity: 0.0746882	Sterimol/B1: 3.50629	Sterimol/B2: 4.07075	Sterimol/B3: 4.99807
Sterimol/B4: 5.63537	Sterimol/L: 18.4249

Surface and Volume Properties
Accessible surface: 641.128	Positive charged surface: 398.072	Negative charged surface: 243.056	Volume: 363.875
Hydrophobic surface: 504.439	Hydrophilic surface: 136.689

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

MMs02955480
PUBCHEM-ZINC02893747