MMsINC Database Search


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

MMsINC code: MMs03491633

Type: Neutral
Formula: C₁₈H₁₉N₄O+

SMILES:

O=C(NN\C(=C/C)\c1ccccc1)c1[n+]2c([nH]c1C)cccc2

InChI:

InChI=1/C18H18N4O/c1-3-15(14-9-5-4-6-10-14)20-21-18(23)17-13(2)19-16-11-7-8-12-22(16)17/h3-12,20H,1-2H3,(H,21,23)/p+1/b15-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.913 kcal/mol

Physical Properties
Molecular Weight: 307.377 g/mol	logS: -4.23926	SlogP: 2.35722	Reactive groups: 0

Topological Properties
Globularity: 0.0934904	Sterimol/B1: 2.47289	Sterimol/B2: 2.50875	Sterimol/B3: 5.19016
Sterimol/B4: 7.40782	Sterimol/L: 16.6495

Surface and Volume Properties
Accessible surface: 568.321	Positive charged surface: 343.415	Negative charged surface: 224.906	Volume: 306.375
Hydrophobic surface: 467.924	Hydrophilic surface: 100.397

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.