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MMsINC code: MMs01355346

Type: Neutral
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O=C(NCC([NH+](C)C)c1ccccc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C18H21N3O3/c1-13-9-10-15(11-16(13)21(23)24)18(22)19-12-17(20(2)3)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H,19,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8645 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.12311	SlogP: 1.61432	Reactive groups: 0

Topological Properties
Globularity: 0.0727082	Sterimol/B1: 3.29279	Sterimol/B2: 3.41944	Sterimol/B3: 3.9191
Sterimol/B4: 5.60574	Sterimol/L: 17.6398

Surface and Volume Properties
Accessible surface: 589.639	Positive charged surface: 364.033	Negative charged surface: 225.606	Volume: 324.75
Hydrophobic surface: 447.383	Hydrophilic surface: 142.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01355347
ENAMINE-ZINC03294997