MMsINC Database Search


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

MMsINC code: MMs03584756

Type: Neutral
Formula: C₂₁H₁₇N₄O₂+

SMILES:

O(C)c1ccc(cc1)\C=C(/C#N)\C(=O)\[N+](=C\1/NC=CC=C/1)\c1ncccc1

InChI:

InChI=1/C21H16N4O2/c1-27-18-10-8-16(9-11-18)14-17(15-22)21(26)25(19-6-2-4-12-23-19)20-7-3-5-13-24-20/h2-14H,1H3/p+1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.577 kcal/mol

Physical Properties
Molecular Weight: 357.393 g/mol	logS: -4.63008	SlogP: 2.93958	Reactive groups: 0

Topological Properties
Globularity: 0.0448988	Sterimol/B1: 3.37111	Sterimol/B2: 3.85704	Sterimol/B3: 4.82663
Sterimol/B4: 6.52136	Sterimol/L: 18.4996

Surface and Volume Properties
Accessible surface: 598.5	Positive charged surface: 398.238	Negative charged surface: 200.262	Volume: 338.875
Hydrophobic surface: 523.604	Hydrophilic surface: 74.896

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