MMsINC Database Search


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

MMsINC code: MMs02190776

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C(NC(C)C)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8463 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -5.29079	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0592272	Sterimol/B1: 2.28943	Sterimol/B2: 2.57584	Sterimol/B3: 4.80659
Sterimol/B4: 9.28511	Sterimol/L: 13.6728

Surface and Volume Properties
Accessible surface: 522.577	Positive charged surface: 318.409	Negative charged surface: 204.168	Volume: 277.5
Hydrophobic surface: 431.635	Hydrophilic surface: 90.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.