MMsINC Database Search


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

MMsINC code: MMs02874803

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O(CCC)c1ccc(cc1)-c1cc(ccc1)/C(=N\N)/N

InChI:

InChI=1/C16H19N3O/c1-2-10-20-15-8-6-12(7-9-15)13-4-3-5-14(11-13)16(17)19-18/h3-9,11H,2,10,18H2,1H3,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.271 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -4.82343	SlogP: 2.7214	Reactive groups: 0

Topological Properties
Globularity: 0.00632794	Sterimol/B1: 2.37485	Sterimol/B2: 2.37642	Sterimol/B3: 4.01542
Sterimol/B4: 6.57979	Sterimol/L: 17.2107

Surface and Volume Properties
Accessible surface: 541.986	Positive charged surface: 326.028	Negative charged surface: 204.887	Volume: 275.125
Hydrophobic surface: 379.673	Hydrophilic surface: 162.313

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