MMsINC Database Search


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MMsINC code: MMs00468932

Type: Neutral
Formula: C₁₁H₁₆N₂

SMILES:

N1CCCNCC1c1ccccc1

InChI:

InChI=1/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5814 kcal/mol

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.24293	SlogP: 1.4061	Reactive groups: 0

Topological Properties
Globularity: 0.136197	Sterimol/B1: 3.28443	Sterimol/B2: 3.51522	Sterimol/B3: 3.86507
Sterimol/B4: 4.09941	Sterimol/L: 12.1694

Surface and Volume Properties
Accessible surface: 383.594	Positive charged surface: 273.565	Negative charged surface: 110.029	Volume: 190
Hydrophobic surface: 348.005	Hydrophilic surface: 35.589

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

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Ions/Tautomers related molecules

MMs00468933
AURORAFEINCHEMIE-ZINC04203791