MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02644695

Type: Ionized
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O=C(N(CC)CC)C1CCC[NH+](C1)Cc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-8-6-10-18(13-15)12-14-7-5-9-16(11-14)20(22)23/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9735 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -3.05203	SlogP: 1.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0765055	Sterimol/B1: 2.82228	Sterimol/B2: 3.3812	Sterimol/B3: 4.32838
Sterimol/B4: 5.96094	Sterimol/L: 18.0189

Surface and Volume Properties
Accessible surface: 585.828	Positive charged surface: 379.049	Negative charged surface: 206.778	Volume: 324.5
Hydrophobic surface: 425.578	Hydrophilic surface: 160.25

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02644694
PUBCHEM-ZINC00240955