MMsINC Database Search


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

MMsINC code: MMs01106406

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NN(C)c1ccccc1)Cc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C17H17N3O/c1-20(15-8-3-2-4-9-15)19-17(21)12-14-11-13-7-5-6-10-16(13)18-14/h2-11,18H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6575 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -3.63203	SlogP: 2.87797	Reactive groups: 0

Topological Properties
Globularity: 0.0773683	Sterimol/B1: 2.31995	Sterimol/B2: 2.72222	Sterimol/B3: 4.58726
Sterimol/B4: 6.74257	Sterimol/L: 16.3342

Surface and Volume Properties
Accessible surface: 545.793	Positive charged surface: 337.643	Negative charged surface: 202.301	Volume: 283
Hydrophobic surface: 484.286	Hydrophilic surface: 61.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.