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ASINEX-ZINC02556274

MMsINC code: MMs00274748

Type: Tautomer
Formula: C₁₁H₁₈N₂

SMILES:

N(CCCN)(CC)c1ccccc1

InChI:

InChI=1/C11H18N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7269 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -1.53263	SlogP: 1.8617	Reactive groups: 0

Topological Properties
Globularity: 0.107167	Sterimol/B1: 2.33224	Sterimol/B2: 2.48488	Sterimol/B3: 3.47089
Sterimol/B4: 7.87002	Sterimol/L: 12.3385

Surface and Volume Properties
Accessible surface: 416.518	Positive charged surface: 297.601	Negative charged surface: 118.916	Volume: 205.25
Hydrophobic surface: 314.873	Hydrophilic surface: 101.645

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

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Parent related molecule:

MMs00274747
ASINEX-ZINC02556274