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ASINEX-ZINC00206592

MMsINC code: MMs00092234

Type: Tautomer
Formula: C₁₁H₁₆N₂

SMILES:

N1CCCN(C1)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.37106 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 176.263 g/mol	logS: -1.07938	SlogP: 1.7058	Reactive groups: 0

Topological Properties
Globularity: 0.131595	Sterimol/B1: 2.59388	Sterimol/B2: 3.29519	Sterimol/B3: 4.05726
Sterimol/B4: 4.06177	Sterimol/L: 12.1045

Surface and Volume Properties
Accessible surface: 397.618	Positive charged surface: 293.456	Negative charged surface: 104.162	Volume: 193.25
Hydrophobic surface: 354.705	Hydrophilic surface: 42.913

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

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Parent related molecule:

MMs00092233
ASINEX-ZINC00206592