MMsINC Database Search


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

MAYBRIDGE-ZINC02538846

MMsINC code: MMs02159591

Type: Tautomer
Formula: C₁₁H₁₆N₂

SMILES:

NCc1ccc(N2CCCC2)cc1

InChI:

InChI=1/C11H16N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1326 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.52959	SlogP: 2.0119	Reactive groups: 0

Topological Properties
Globularity: 0.0534775	Sterimol/B1: 2.42344	Sterimol/B2: 2.67236	Sterimol/B3: 3.21855
Sterimol/B4: 4.83526	Sterimol/L: 12.8393

Surface and Volume Properties
Accessible surface: 401.595	Positive charged surface: 303.622	Negative charged surface: 97.9726	Volume: 192.25
Hydrophobic surface: 310.931	Hydrophilic surface: 90.664

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs02159590
MAYBRIDGE-ZINC02538846