MMsINC Database Search


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

MMsINC code: MMs01772553

Type: Neutral
Formula: C₁₉H₁₉N₄O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)C[n+]1ccc(cc1)-c1n2CCCc2nn1

InChI:

InChI=1/C19H19N4O2/c1-25-16-6-4-14(5-7-16)17(24)13-22-11-8-15(9-12-22)19-21-20-18-3-2-10-23(18)19/h4-9,11-12H,2-3,10,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.622 kcal/mol

Physical Properties
Molecular Weight: 335.387 g/mol	logS: -3.54162	SlogP: 2.60307	Reactive groups: 0

Topological Properties
Globularity: 0.0374303	Sterimol/B1: 2.48075	Sterimol/B2: 3.69915	Sterimol/B3: 4.50265
Sterimol/B4: 4.69263	Sterimol/L: 20.6009

Surface and Volume Properties
Accessible surface: 601.973	Positive charged surface: 424.052	Negative charged surface: 177.92	Volume: 323.875
Hydrophobic surface: 491.033	Hydrophilic surface: 110.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

Ions/Tautomers related molecules: no related molecules available.