MMsINC Database Search


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

MMsINC code: MMs03945254

Type: Neutral
Formula: C₁₇H₁₈N₃O+

SMILES:

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

InChI:

InChI=1/C17H17N3O/c1-12(14-8-4-3-5-9-14)19-17(21)16-13(2)18-15-10-6-7-11-20(15)16/h3-12H,1-2H3,(H,19,21)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6997 kcal/mol

Physical Properties
Molecular Weight: 280.351 g/mol	logS: -4.29045	SlogP: 2.64832	Reactive groups: 0

Topological Properties
Globularity: 0.14107	Sterimol/B1: 2.23664	Sterimol/B2: 3.64071	Sterimol/B3: 5.13195
Sterimol/B4: 7.88935	Sterimol/L: 14.9408

Surface and Volume Properties
Accessible surface: 539.514	Positive charged surface: 331.244	Negative charged surface: 208.269	Volume: 283.5
Hydrophobic surface: 435.218	Hydrophilic surface: 104.296

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

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.