MMsINC Database Search


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

MMsINC code: MMs03944908

Type: Neutral
Formula: C₁₁H₁₇N₃

SMILES:

n1cc(ccc1)CN1CCN(CC1)C

InChI:

InChI=1/C11H17N3/c1-13-5-7-14(8-6-13)10-11-3-2-4-12-9-11/h2-4,9H,5-8,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7711 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -0.04492	SlogP: 1.0954	Reactive groups: 0

Topological Properties
Globularity: 0.109203	Sterimol/B1: 2.71977	Sterimol/B2: 2.98137	Sterimol/B3: 3.59707
Sterimol/B4: 5.07896	Sterimol/L: 13.1324

Surface and Volume Properties
Accessible surface: 414.992	Positive charged surface: 364.42	Negative charged surface: 50.5725	Volume: 205.625
Hydrophobic surface: 389.184	Hydrophilic surface: 25.808

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03944909
TIMTEC-ZINC00041088