MMsINC Database Search


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

MMsINC code: MMs03030030

Type: Ionized
Formula: C₁₉H₂₄N₃O₃+

SMILES:

O=C(N(CC[NH+](CC)CC)c1ccccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H23N3O3/c1-3-20(4-2)14-15-21(17-8-6-5-7-9-17)19(23)16-10-12-18(13-11-16)22(24)25/h5-13H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.422 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -4.56703	SlogP: 2.1663	Reactive groups: 0

Topological Properties
Globularity: 0.193487	Sterimol/B1: 2.2222	Sterimol/B2: 2.22466	Sterimol/B3: 5.89806
Sterimol/B4: 9.16338	Sterimol/L: 15.533

Surface and Volume Properties
Accessible surface: 592.415	Positive charged surface: 338.843	Negative charged surface: 253.572	Volume: 344.375
Hydrophobic surface: 434.786	Hydrophilic surface: 157.629

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

search links for this molecule:

Parent related molecule:

MMs03030029
PUBCHEM-ZINC03636533